HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Toll-like receptor 4

External ID: CHEMBL5529720

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J Med Chem
Year: 2024
Volume: 67
Issue: 4
First Page: 3127
Last Page: 3143
DOI: 10.1021/acs.jmedchem.3c02316

Target ChEMBL ID: CHEMBL1795167
ChEMBL Target Name: Toll-like receptor 4
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
200	IC50	>	200000	nM	Outside typical range
33.5	IC50	=	33500	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL2072254

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2012
Volume: 22
Issue: 18
First Page: 5849
Last Page: 5852
DOI: 10.1016/j.bmcl.2012.07.087

Standard Type	Standard Relation	Standard Value
Ratio	=	4.41

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: SNCA-p-activity-luciferase

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION

1; Cells; 4 uL; Dispense 1500 HEK-293-SNCA-luc cells/well into Greiner 1536-well white / solid bottom tissue culture treated plate. The plate was covered with metal lids with gas-exchange holes.
2; Incubate; 24 hours; Incubate at 37C, 5% CO2, 95% RH.
3; Compounds; 23 nL; Compounds and controls were transferred via a Kalypsys Pin Tool (Wako USA) equipped with a 1536-slotted pin array. The plate was covered with metal lids with gas-exchange holes.
4; Incubate; 24 hours; Incubate at 37C, 5% CO2, 95% RH.
5; Dispense; 1 uL; Dispense Gly-Phe-7-amino-4-trifluoromethylcoumarin (GF-AFC, prepared at 125 uM in PBS) was added. The plate was covered with metal lids with gas-exchange holes.
6; Incubate; 30 min; Incubate at 37C, 5% CO2.
7; Detector; Fluorescence; Measure fluorescence with ViewLux microplate reader (PerkinElmer) equipped with 405/10 excitation and 540/25 emission filters.
8; Dispense; 3 uL; Dispense ONE-Glo (PerkinElmer) lucifase detection reagent was added to each well. Plates were covered with metal lids with gas-exchange holes.
9; Incubate; 15 min; Incubate at room temperature.
10; Detector; Luminescence; Measure luminescence with ViewLux microplate reader (PerkinElmer) equipped with clear filters.

NOTES (numbers refer to sequence above)
1; HEK-293-SNCA-luc were cultured and suspended in phenol-red free DMEM (4.5 g/L glucose, 25 mM HEPES, cat #21063 (Thermo)).
3; Compounds were added to the assay plate in an 11-point intra plate dose response, 1:3 titration in DMSO with a final concentration range of xxx - yyy uM. Vehicle-only plates, with DMSO being pin-transferred to every well, were inserted at the beginning of screening runs to confirm expected assay performance. Activity was normalized to wells containing medium only (-100% activity, full inhibition) and SNCA-luc cells treated with DMSO vehicle control (0% activity), contained on the same plate as test samples.
10; Signals were analyzed, and dose-response curves were fit using the Hill equation. Compounds in curve classes -1.1, -1.2, -2.1, -2.2 in the SNCA-luc assay were considered active. Compounds were eliminated from further consideration if also active (curve class -1.1, -1.2, -1.3, -1.4, -2.1, -2.2, -2.3, -2.4) in the GF-AFC cytotoxicity assay.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.079 uM	Activity at 1.068 uM	Activity at 11.39 uM	Activity at 57.25 uM	Compound QC
Inactive				-6.75	4.9549	0.9727	0.0901	17.5	4	0 0 0 1	8.9408	15.9527	-1.5916	1.4969	8.9408	QC'd by Sytravon
Inactive				-5.3	4.095	0.9996	5.5	-7.7823	4	0 0 0 1	-11.1081	-7.5736	-7.7353	5.034	-11.1081	QC'd by Sytravon
Inactive				-5.15	4.9549	0.907	-15.9207	9.5	4	0 0 0 1	17.8725	5.2874	13.9021	-13.6839	17.8725	QC'd by Sytravon
Activator	35.4813	46.4095	Single point of activity	-4.45	2.5884	1	45.9404	-0.4691	3	1 0 0 0	35.593	40.1678	-0.3909	1.933	35.593	QC'd by Sytravon
Activator	39.8107	72.2646	Single point of activity	-4.4	4.9549	0.9515	68.1912	-4.0733	3	0 0 0 0	58.0117	5.8738	-9.2278	-8.5224	58.0117	QC'd by Sytravon
Activator	14.1254	45.3319	Partial curve; partial efficacy; poor fit	-4.85	2.4064	0.9982	40.7728	-4.5591	2.4	1 0 0 0	40.0933	-24.9557	-3.8845	11.5254	40.0933	QC'd by Sytravon
Inactive				-5.75	4.9549	0.9291	-20.6086	33.1545	4	1 0 0 0	-12.8464	45.4569	28.2161	-28.42	-12.8464	QC'd by Sytravon
Inactive				-4.35	4.9549	0.855	-24.2184	-0.5	4	0 0 0 0	-18.932	-3.6477	-2.409	4.988	-18.932	QC'd by Sytravon
Inactive				-4.7	3.6272	0.8625	15	-8.5523	4	0 0 0 0	14.477	-2.951	-13.7936	-5.9646	14.477	QC'd by Sytravon
Inactive				-6.7	4.9549	0.6637	3	-16.864	4	0 0 0 0	8.8169	-15.72	6.3794	-6.3599	8.8169	QC'd by Sytravon
Inactive				-4.75	2.4064	0.9999	21.5	-2.4101	4	1 0 0 0	20.2184	33.3778	-2.4251	3.5771	20.2184	QC'd by Sytravon
Inactive				-4.4	4.9549	0.8117	2.5	-8.345	4	0 0 0 0	1.096	-8.966	-5.5054	-11.1209	1.096	QC'd by Sytravon
Activator	39.8107	38.7945	Single point of activity	-4.4	4.9549	0.6241	41.7557	2.9612	3	0 0 0 0	36.2039	21.355	-6.3904	-4.5325	36.2039	QC'd by Sytravon
Inactive				-6.05	4.095	0.9994	-6.0518	20	4	0 0 0 1	20.5156	19.7377	1.4122	-6.2932	20.5156	QC'd by Sytravon
Inactive				-5.2	4.095	1	10.5	-10.1683	4	1 0 0 1	-15.9884	36.1362	-10.1402	8.7939	-15.9884	QC'd by Sytravon
Inactive				-6.5	1.3905	0.9999	-24.241	0.2745	4	0 0 0 1	-5.5981	-4.3546	-20.7587	-23.9509	-5.5981	QC'd by Sytravon
Inactive				-6.8	4.9549	0.711	-2.4459	21	4	0 0 0 0	-3.3453	17.3219	-9.9549	5.5495	-3.3453	QC'd by Sytravon
Activator	39.8107	47.809	Partial curve; partial efficacy; poor fit	-4.4	4.9549	0.5212	50.2399	2.4309	2.4	0 0 0 0	43.4722	30.2363	-10.9855	-11.5143	43.4722	QC'd by Sytravon
Activator	22.3872	75.5081	Partial curve; high efficacy; poor fit	-4.65	1.9673	0.9829	96.5324	21.0243	2.3	0 0 0 0	86.4985	26.0932	16.3365	36.2613	86.4985	QC'd by Sytravon
Inactive				-6.8	4.9549	0.7429	-1	-13.0738	4	0 0 0 0	1.8063	-11.3115	0.8702	-5.1757	1.8063	QC'd by Sytravon

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-keats_OPM1-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.0118	90.0897	87	Complete curve; high efficacy	-7.9292	2.4729	0.969	42.5966	132.6862	-1.1	0 0 0 0 0 0 0 0 0 0 0	57.466	123.2938	140.8388	112.241	60.9016	44.0896	39.7677	36.4785	40.206	39.1769	41.4618	57.466	QC'd by ChemAxon
Cytotoxic	0.4176	75.8509	87	Complete curve; high efficacy	-6.3792	1.5386	0.9498	72.4265	148.2774	-1.1	0 0 0 0 0 0 0 0 0 0 0	61.5626	139.2774	158.5971	143.0204	144.9664	147.8567	136.0151	91.8156	92.9505	75.6746	74.6768	61.5626	QC'd by JohnsHopkins
Cytotoxic	0.1482	94.4192	87	Complete curve; high efficacy	-6.8292	1.1	0.9517	59.4372	153.8564	-1.1	0 0 0 0 0 0 0 0 0 0 0	55.0456	164.8354	134.704	151.2303	143.6834	134.7615	95.6484	70.0621	67.3056	76.1055	55.6924	55.0456	QC'd by Selleck
Cytotoxic	0.1663	94.1023	86	Complete curve; high efficacy	-6.7792	2.7202	0.9729	50.0751	144.1775	-1.1	0 0 0 0 0 0 0 0 0 0 0	56.0568	132.0924	142.9387	160.1371	137.1338	142.2899	85.8931	48.2002	45.0417	52.6033	54.1832	56.0568	QC'd by ACC
Cytotoxic	0.0332	121.0752	86	Complete curve; high efficacy	-7.4792	1	0.9841	42.1192	163.1944	-1.1	0 0 0 0 0 0 0 0 0 0 0	35.7472	158.2854	158.4708	139.505	123.3406	71.5741	65.2589	55.0718	50.0867	42.1782	37.1955	35.7472	QC'd by Selleck
Cytotoxic	0.7427	78.6716	85	Complete curve; high efficacy	-6.1292	1.8851	0.9834	63.6148	142.2865	-1.1	0 0 0 0 0 0 0 0 0 0 0	58.2475	142.1116	146.4992	135.5304	145.8795	136.7066	141.0466	113.8331	74.386	65.1288	71.8868	58.2475	QC'd by Tocris
Cytotoxic	0.8333	86.2191	85	Complete curve; high efficacy	-6.0792	1	0.9302	67.549	153.7681	-1.1	0 0 0 0 0 0 0 0 0 0 0	69.8532	158.4753	142.7847	153.7541	141.7507	166.925	141.693	105.2958	104.6674	77.2217	76.1652	69.8532	QC'd by Tocris
Cytotoxic	3.7221	64.4935	85	Complete curve; high efficacy	-5.4292	4.9549	0.792	112.0642	176.5577	-1.1	0 0 0 0 0 0 0 0 0 0 0	89.6942	158.9633	166.2699	180.3984	167.1951	174.9654	191.2964	181.3214	193.1909	122.0222	135.5388	89.6942	QC'd by Tocris
Cytotoxic	0.0526	123.2368	85	Complete curve; high efficacy	-7.2792	0.6	0.9724	33.4065	156.6433	-1.1	0 0 0 0 0 0 0 0 0 0 0	35.7651	153.6951	126.1364	142.4363	103.2491	92.5951	73.1478	60.6143	43.3887	40.0313	37.8821	35.7651	QC'd by Tocris
Cytotoxic	0.0066	77.5262	84	Complete curve; high efficacy	-8.1792	0.8	0.9753	21.6969	99.2231	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.2627	91.552	76.4137	56.5612	42.1934	34.0283	31.1809	27.3506	26.0778	20.6343	20.2144	13.2627	QC'd by Tocris
Cytotoxic	0.5258	123.4599	84	Complete curve; high efficacy	-6.2792	1.3987	0.9682	42.1223	165.5821	-1.1	0 0 0 0 0 0 0 0 0 0 0	25.7016	164.86	160.7689	152.0063	170.1205	168.2257	149.3034	88.2138	74.0696	51.7982	49.7901	25.7016	QC'd by JohnsHopkins
Cytotoxic	1.8655	82.3759	84	Complete curve; high efficacy	-5.7292	2.3332	0.9291	61.702	144.078	-1.1	0 0 0 0 0 0 0 0 0 0 0	51.7606	136.01	140.2451	152.6106	148.0124	143.6336	147.0904	134.4052	111.2842	54.4794	84.3712	51.7606	QC'd by Selleck
Cytotoxic	2.3485	101.9247	84	Complete curve; high efficacy	-5.6292	0.6	0.9558	71.9549	173.8795	-1.1	0 0 0 0 0 0 0 0 0 0 0	91.649	176.6761	171.0851	177.7813	159.9071	159.3009	150.4576	153.7054	126.8633	116.4271	84.8154	91.649	QC'd by SynKinase
Cytotoxic	0.0187	90.9237	84	Complete curve; high efficacy	-7.7292	0.7	0.9959	26.7347	117.6584	-1.1	0 0 0 0 0 0 0 0 0 0 0	29.5723	109.5774	101.7596	83.7496	73.3799	52.6521	41.57	35.4354	30.2412	26.6759	25.3877	29.5723	QC'd by Microsource
Cytotoxic	0.0132	127.3735	83	Complete curve; high efficacy	-7.8792	0.7	0.9722	17.3385	144.712	-1.1	0 0 0 0 0 0 0 0 0 0 0	33.7384	132.8301	113.2475	89.3417	75.7175	55.4002	27.7414	22.1078	14.4402	14.0116	16.7785	33.7384	QC'd by Tocris
Cytotoxic	3.7221	86.0142	83	Complete curve; high efficacy	-5.4292	1.21	0.9721	65.5416	151.5558	-1.1	0 0 0 0 0 0 0 0 0 0 0	66.7748	154.8648	146.5307	153.6238	147.9405	153.7843	144.2907	154.4262	119.8728	100.2565	83.0111	66.7748	QC'd by Tocris
Cytotoxic	0.3722	105.7898	83	Complete curve; high efficacy	-6.4292	2.8473	0.984	36.148	141.9378	-1.1	0 0 0 0 0 0 0 0 0 0 0	22.8052	141.9378	142.9518	145.1156	141.0583	137.6217	130.5085	57.9133	51.2669	41.3882	33.0007	22.8052	QC'd by JohnsHopkins
Cytotoxic	1.6626	102.3144	83	Complete curve; high efficacy	-5.7792	1	0.9242	40.9668	143.2813	-1.1	0 0 0 0 0 0 0 0 0 0 0	47.0105	152.3961	124.7264	140.9824	142.6059	141.9566	147.0368	112.3972	81.2873	85.0891	38.4602	47.0105	QC'd by Microsource
Cytotoxic	0.0118	140.013	83	Complete curve; high efficacy	-7.9292	2.5884	0.9982	17.9926	158.0057	-1.1	0 0 0 0 0 0 0 0 0 0 0	14.8749	156.5885	154.4434	130.94	45.1268	15.3104	17.3742	18.8144	19.4156	21.1886	21.2708	14.8749	QC'd by Selleck
Cytotoxic	0.4686	118.6089	83	Complete curve; high efficacy	-6.3292	1.8579	0.9872	28.1061	146.7151	-1.1	0 0 0 0 0 0 0 0 0 0 0	27.0205	138.0525	155.3457	144.6536	140.3247	148.8544	132.2913	70.3553	46.413	33.1335	22.0753	27.0205	QC'd by Tocris

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-OC1MY5-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.0166	75.7054	99	Complete curve; high efficacy	-7.7792	1.6259	0.8287	113.3664	189.0718	-1.1	0 0 0 0 0 0 0 0 0 0 0	76.415	189.0718	184.1323	176.4162	143.7765	121.3848	112.8196	136.1769	124.1622	121.4205	110.849	76.415	QC'd by SigmaAldrich
Cytotoxic	0.0148	78.3238	95	Complete curve; high efficacy	-7.8292	1.8851	0.8849	90.161	168.4848	-1.1	0 0 0 0 0 0 0 0 0 0 0	67.4943	179.706	152.1469	156.7226	115.951	90.8871	81.2427	94.0684	108.6438	92.5891	100.3562	67.4943	QC'd by BIOMOL
Cytotoxic	0.0093	193.2895	93	Complete curve; high efficacy	-8.0292	0.5	0.8666	72.6851	265.9745	-1.1	0 0 0 0 0 0 0 0 0 0 0	105.1458	244.5929	174.7663	172.838	154.9069	132.1222	117.3729	90.5899	87.8655	85.6705	30.7772	105.1458	QC'd by Microsource
Cytotoxic	0.0021	162.7839	89	Complete curve; high efficacy	-8.6792	2.2526	0.9095	41.4972	204.2812	-1.1	0 0 0 0 0 0 0 0 0 0 0	16.0569	187.9512	112.2831	54.6119	32.4006	43.042	48.5635	47.4689	74.453	40.5481	25.5935	16.0569	QC'd by Tocris
Cytotoxic	0.0037	168.1839	89	Complete curve; high efficacy	-8.4292	1.9887	0.954	44.8326	213.0165	-1.1	0 0 0 0 0 0 0 0 0 0 0	16.7704	206.3802	163.4097	86.4546	36.0223	49.8397	39.3597	43.2938	52.6884	61.3728	57.8548	16.7704	QC'd by Waterstone
Cytotoxic	0.0469	148.8106	89	Complete curve; high efficacy	-7.3292	2.4064	0.85	61.7336	210.5442	-1.1	0 0 0 0 0 0 0 0 0 0 0	8.2046	222.3206	202.2319	203.978	192.1974	118.2623	35.924	46.0477	60.9187	116.7207	98.8749	8.2046	QC'd by ChemAxon
Cytotoxic	0.0026	113.2709	89	Complete curve; high efficacy	-8.5792	3.132	0.8977	42.9988	156.2697	-1.1	0 0 0 0 0 0 0 0 0 0 0	21.2361	152.3367	113.4138	40.5936	38.1277	40.3624	43.6023	34.1379	43.8713	64.7368	64.0648	21.2361	QC'd by Tocris
Cytotoxic	0.0017	114.4953	89	Complete curve; high efficacy	-8.7792	4.095	0.8416	43.8532	158.3484	-1.1	0 0 0 0 0 0 0 0 0 0 0	14.1898	152.8039	67.852	54.5193	52.3593	57.3458	49.824	62.0593	47.5054	30.8367	28.4655	14.1898	QC'd by Selleck
Cytotoxic	0.0026	72.7342	89	Complete curve; high efficacy	-8.5792	2.7202	0.9074	41.83	114.5643	-1.1	0 0 0 0 0 0 0 0 0 0 0	49.3766	112.1875	83.5951	46.535	30.9547	33.4355	32.3129	43.2452	44.0893	44.7978	56.0035	49.3766	QC'd by Microsource
Cytotoxic	0.0743	128.2241	89	Complete curve; high efficacy	-7.1292	0.3	0.8073	65.0905	193.3146	-1.1	0 0 0 0 0 0 0 0 0 0 0	71.5247	186.4209	158.6743	129.1227	120.8146	138.5824	133.4969	104.1228	120.2992	101.9603	77.7756	71.5247	QC'd by Tocris
Cytotoxic	0.0662	125.7204	89	Complete curve; high efficacy	-7.1792	1.8265	0.9719	67.5385	193.259	-1.1	0 0 0 0 0 0 0 0 0 0 0	52.5197	186.6163	181.5655	200.1337	192.1342	128.2412	83.3632	87.4098	64.6315	70.6854	65.1161	52.5197	QC'd by SantaCruz Bio
Cytotoxic	0.6619	78.2859	88	Complete curve; high efficacy	-6.1792	1.8851	0.9469	96.3016	174.5875	-1.1	0 0 0 0 0 0 0 0 0 0 0	101.3711	171.7651	176.8613	184.4702	181.7039	154.2237	171.0284	143.1726	100.5791	90.9185	104.0348	101.3711	QC'd by BIOMOL
Cytotoxic	0.0935	125.7312	88	Complete curve; high efficacy	-7.0292	3.99	0.9702	62.9518	188.683	-1.1	0 0 0 0 0 0 0 0 0 0 0	71.3789	173.2237	176.4213	202.4283	200.5745	169.0569	72.0679	47.8354	55.5118	65.1828	73.8404	71.3789	QC'd by Selleck
Cytotoxic	0.0743	119.1274	88	Complete curve; high efficacy	-7.1292	0.7	0.988	58.8412	177.9686	-1.1	0 0 0 0 0 0 0 0 0 0 0	65.4007	172.7284	171.0856	155.1599	146.3776	116.5859	99.7792	91.9843	65.4198	64.0028	56.2793	65.4007	QC'd by Axon Medchem
Cytotoxic	0.3317	103.9102	88	Complete curve; high efficacy	-6.4792	0.3	0.8436	77.4858	181.396	-1.1	0 0 0 0 0 0 0 0 0 0 0	101.3477	161.302	177.473	153.8803	133.2684	139.1275	144.3925	135.8497	117.6086	91.5334	104.8313	101.3477	QC'd by Tocris
Cytotoxic	0.1321	123.717	88	Complete curve; high efficacy	-6.8792	1	0.9623	67.9127	191.6297	-1.1	0 0 0 0 0 0 0 0 0 0 0	45.8939	178.5371	199.9241	184.0193	181.5655	149.5884	112.029	94.7629	81.7313	73.6169	83.2052	45.8939	QC'd by Microsource
Cytotoxic	0.0066	144.591	88	Complete curve; high efficacy	-8.1792	2.7202	0.9318	43.5813	188.1723	-1.1	0 0 0 0 0 0 0 0 0 0 0	7.9675	169.8483	200.8523	105.2569	49.6054	42.5185	45.3031	52.1456	50.6329	56.7946	49.5143	7.9675	QC'd by SIGMA
Cytotoxic	0.935	111.4763	87	Complete curve; high efficacy	-6.0292	1.4641	0.9072	88.9886	200.4649	-1.1	0 0 0 0 0 0 0 0 0 0 0	65.9282	174.089	200.6763	211.7975	212.4609	203.6327	185.8171	171.8065	108.7421	105.1811	115.1818	65.9282	QC'd by Selleck
Cytotoxic	0.0118	148.7473	87	Complete curve; high efficacy	-7.9292	1.8851	0.9147	41.9403	190.6876	-1.1	0 0 0 0 0 0 0 0 0 0 0	8.0822	198.2962	171.9006	154.0321	74.6922	45.6818	59.0941	62.6281	63.4243	50.9038	13.2956	8.0822	QC'd by Selleck
Cytotoxic	1.6626	84.6257	87	Complete curve; high efficacy	-5.7792	2.7202	0.9593	106.2986	190.9242	-1.1	0 1 0 0 0 0 0 0 0 0 0	104.8088	197.9176	147.6744	188.5439	182.4788	196.4457	175.6724	199.742	148.305	107.0547	110.4851	104.8088	QC'd by Selleck

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-KMS_34-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.0418	88.8779	85	Complete curve; high efficacy	-7.3792	1.21	0.839	31.4966	120.3746	-1.1	0 0 0 0 0 0 0 0 0 0 0	7.7124	132.8926	100.4487	96.9022	107.9527	67.4229	23.2321	38.2547	30.0741	55.7633	43.3453	7.7124	QC'd by ChemAxon
Cytotoxic	0.0148	116.4503	85	Complete curve; high efficacy	-7.8292	0.4	0.8832	27.623	144.0733	-1.1	0 0 0 0 0 0 0 0 0 0 0	23.9089	133.1493	84.9856	90.6764	88.2038	80.5475	48.9343	46.7949	39.8461	48.3702	38.3265	23.9089	QC'd by Tocris
Cytotoxic	0.003	63.5074	84	Complete curve; high efficacy	-8.5292	1.2475	0.8462	22.0615	85.5689	-1.1	0 0 0 0 0 0 0 0 0 0 0	4.6855	78.4448	56.9012	38.378	27.1259	24.862	30.8508	33.1754	27.3561	22.2582	11.8504	4.6855	QC'd by AG Scientific
Cytotoxic	0.0662	81.5347	84	Complete curve; high efficacy	-7.1792	0.5	0.9352	26.2812	107.8158	-1.1	0 0 0 0 0 0 0 0 0 0 0	41.7013	104.64	91.6911	85.7103	74.9925	66.2502	63.8289	47.1436	40.116	32.6453	16.3981	41.7013	QC'd by Microsource
Cytotoxic	0.0053	88.8579	83	Complete curve; high efficacy	-8.2792	0.7	0.9187	15.3166	104.1745	-1.1	0 0 0 0 0 0 0 0 0 0 0	17.2739	95.77	55.0437	66.1767	37.4873	30.627	23.9238	16.0289	19.5529	17.4589	9.8155	17.2739	QC'd by Toronto Research
Cytotoxic	0.2093	87.7813	83	Complete curve; high efficacy	-6.6792	3.0654	0.986	28.7833	116.5646	-1.1	0 0 0 0 0 0 0 0 0 0 0	28.0348	105.4018	124.2663	111.216	120.9286	117.8293	82.7937	30.9384	30.8224	27.5221	30.012	28.0348	QC'd by ACC
Cytotoxic	0.0166	84.332	83	Complete curve; high efficacy	-7.7792	2.7202	0.9842	17.1644	101.4964	-1.1	0 0 0 0 0 0 0 0 0 0 0	16.8094	92.1572	111.7148	93.8225	44.8797	23.291	16.7021	14.9312	16.052	18.3141	17.4498	16.8094	QC'd by ChemAxon
Cytotoxic	0.0372	78.6204	83	Complete curve; high efficacy	-7.4292	2.5884	0.9846	18.7979	97.4182	-1.1	0 0 0 0 0 0 0 0 0 0 0	12.8885	92.4206	95.8169	102.9354	82.0365	34.5038	24.1642	19.1575	13.7712	16.3222	26.4683	12.8885	QC'd by Selleck
Cytotoxic	1.049	96.4977	83	Complete curve; high efficacy	-5.9792	0.5	0.9575	36.2422	132.7399	-1.1	0 0 0 0 0 0 0 0 0 0 0	54.2766	130.3979	127.8742	134.2077	109.0067	109.1952	107.7131	99.926	78.5711	59.9369	52.6284	54.2766	QC'd by LINCS
Cytotoxic	0.0469	113.59	83	Complete curve; high efficacy	-7.3292	1.9282	0.9776	20.8655	134.4556	-1.1	0 0 0 0 0 0 0 0 0 0 0	21.4008	136.3735	118.7418	147.5619	108.8524	67.2042	21.0092	24.2011	24.5388	19.6988	20.3003	21.4008	QC'd by Tocris
Cytotoxic	0.0059	134.114	83	Complete curve; high efficacy	-8.2292	0.9	0.9582	14.3732	148.4872	-1.1	0 0 0 0 0 0 0 0 0 0 0	7.7187	135.69	94.2555	92.2912	35.674	27.573	26.6103	23.4479	18.963	13.1392	11.2803	7.7187	QC'd by Selleck
Cytotoxic	0.0166	82.999	83	Complete curve; high efficacy	-7.7792	4.4495	0.9148	18.7882	101.7872	-1.1	0 0 0 0 0 0 0 0 0 0 0	1.3065	89.3692	109.2888	105.2809	39.2597	12.5607	8.631	17.2452	27.9372	41.2907	25.0218	1.3065	QC'd by BIOMOL
Cytotoxic	0.0026	124.1313	82	Complete curve; high efficacy	-8.5792	1.4781	0.9864	11.3246	135.4559	-1.1	0 0 0 0 0 0 0 0 0 0 0	14.9487	124.2782	72.555	39.0972	13.7633	18.1604	10.3035	10.5661	10.7649	8.9075	6.6182	14.9487	QC'd by Tocris
Cytotoxic	0.0209	112.543	82	Complete curve; high efficacy	-7.6792	1.9673	0.9326	14.5764	127.1195	-1.1	0 0 0 0 0 0 0 0 0 0 0	0.7959	123.8363	116.6866	132.1224	62.1868	31.224	17.3277	13.6245	6.9603	45.141	5.1024	0.7959	QC'd by NCGCChem
Cytotoxic	0.1049	80.7622	82	Complete curve; high efficacy	-6.9792	3.99	0.9314	16.2149	96.9771	-1.1	0 0 0 0 0 0 0 0 0 0 0	2.1195	101.3823	75.2262	112.2489	99.8696	87.6321	24.0005	28.4571	25.408	16.8793	8.9066	2.1195	QC'd by ChemAxon
Cytotoxic	0.2348	92.6555	82	Complete curve; high efficacy	-6.6292	0.9	0.9866	16.7612	109.4167	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.3983	112.3077	99.4639	110.1605	99.6185	92.2501	63.4128	43.1169	34.9892	25.2037	20.2211	13.3983	QC'd by JohnsHopkins
Cytotoxic	0.0264	105.2236	82	Complete curve; high efficacy	-7.5792	2.7868	0.9881	10.1409	115.3645	-1.1	0 0 0 0 0 0 0 0 0 0 0	5.3828	108.8197	112.7123	124.3794	75.0669	19.9744	11.7475	17.4558	8.7452	8.5941	7.961	5.3828	QC'd by Selleck
Cytotoxic	0.935	88.2613	82	Complete curve; high efficacy	-6.0292	1.7885	0.8556	20.4336	108.6949	-1.1	0 0 0 0 0 0 0 0 0 0 0	4.8527	85.5635	121.1104	117.0961	94.6507	99.9913	137.0322	69.8118	48.8332	29.7948	29.9699	4.8527	QC'd by Selleck
Cytotoxic	0.0059	119.8687	82	Complete curve; high efficacy	-8.2292	0.9	0.989	10.4647	130.3334	-1.1	0 0 0 0 0 0 0 0 0 0 0	9.7544	119.7206	88.0559	68.5619	35.4928	30.3765	16.1901	10.809	12.1062	11.2172	8.007	9.7544	QC'd by Tocris
Cytotoxic	0.4176	152.6521	82	Complete curve; high efficacy	-6.3792	0.4	0.9686	-18.9995	133.6526	-1.1	0 0 0 0 0 0 0 0 0 0 0	2.9146	127.427	102.6532	123.6296	93.0935	83.8593	62.241	55.7714	44.3209	18.4384	6.137	2.9146	QC'd by Selleck

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-keats_L363-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0004033765 uM	Activity at 0.0007802858 uM	Activity at 0.00138 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.031 uM	Activity at 0.063 uM	Activity at 0.111 uM	Activity at 0.190 uM	Activity at 0.335 uM	Activity at 0.569 uM	Activity at 1.004 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 23.20 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.0118	64.88	87	Complete curve; high efficacy	-7.9292	3.99	0.9065	42.9911	107.8711	-1.1	0 0 0 0 0 0 0 0 0 0 1	75.9379		117.1662		98.059	101.6667	44.5432		37.9315		51.796		45.545		45.898	55.6965	24.215		75.9379	QC'd by ChemAxon
Cytotoxic	0.001	0	86	Complete curve; high efficacy	-9	0	0.87	27.003	27.003	-1.1	0 0 0 0 0 0 0 0 0 0 0	11.714		116.1096		51.7823	38.4774	38.149		32.5763		27.003		21.7125		13.6562	8.2494	4.8318		11.714	QC'd by Tocris
Cytotoxic	0.0148	87.33	85	Complete curve; high efficacy	-7.8292	2.7202	0.8394	28.2225	115.5525	-1.1	0 0 0 0 0 0 0 0 0 0 0	2.7164		112.6565		118.5558	105.2086	50.4614		32.8964		56.1238		44.2032		45.6856	13.0527	3.9671		2.7164	QC'd by ChemAxon
Cytotoxic	0.0743	81.0479	85	Complete curve; high efficacy	-7.1292	2.4064	0.9877	36.057	117.1048	-1.1	0 0 0 0 0 0 0 0 0 0 0	36.612		118.1815		112.941	121.7674	108.9169		87.1333		42.591		31.0005		32.051	39.1543	43.5926		36.612	QC'd by Selleck
Cytotoxic	0.0132	95.1834	85	Complete curve; high efficacy	-7.8792	2.5884	0.9789	30.3117	125.4951	-1.1	0 0 0 0 0 0 0 0 0 0 0	22.3434		119.5176		131.0238	109.7688	49.1996		41.2323		39.0944		29.1842		32.4499	24.9502	25.8886		22.3434	QC'd by Tocris
Cytotoxic	0.0372	96.9526	84	Complete curve; high efficacy	-7.4292	3.6772	0.9439	26.3959	123.3485	-1.1	0 0 0 0 0 0 0 0 0 0 0	20.4921		101.7407		120.2132	147.5217	112.7694		37.9374		39.3171		24.3812		25.0767	27.6942	20.4173		20.4921	QC'd by Selleck
Cytotoxic	0.1147	102.0262	84	Complete curve; high efficacy	-6.9404	0.4	0.9457	28.8277	130.8539	-1.1	0 0 0 0 0 0 0 0 0 0 1	108.0014	122.9006		125.5314	115.9246	89.8709		95.6128		75.4206		75.6584		66.6692	45.0649	45.6837		108.0014		QC'd by Selleck
Cytotoxic	0.0093	90.1584	84	Complete curve; high efficacy	-8.0292	1.7137	0.9625	24.1405	114.2989	-1.1	0 0 0 0 0 0 0 0 0 0 0	20.1633		106.7519		116.4044	75.807	42.4604		31.6448		37.5173		19.1166		17.3457	30.1096	18.8668		20.1633	QC'd by NCGCChem
Cytotoxic	0.4686	69.6091	84	Complete curve; high efficacy	-6.3292	1.6924	0.8276	47.7156	117.3247	-1.1	0 0 0 0 0 0 0 0 0 0 1	95.3248		99.0689		105.4815	112.5472	134.071		139.2948		95.8636		78.075		56.205	61.3157	34.976		95.3248	QC'd by Microsource
Cytotoxic	0.2957	85.2258	83	Complete curve; high efficacy	-6.5292	4.9549	0.9055	30.0023	115.2281	-1.1	0 0 0 0 0 0 0 0 0 1 0	45.1208		102.1961		108.7224	107.4279	107.404		145.4631		114.1746		21.3489		22.648	33.1896	77.556		45.1208	QC'd by NCGCChem
Cytotoxic	0.0118	107.3878	83	Complete curve; high efficacy	-7.9292	4.4495	0.9946	18.1514	125.5392	-1.1	0 0 0 0 0 0 0 0 0 0 1	103.6539		130.2388		120.1313	117.1341	24.7883		21.8042		12.7468		20.2894		19.912	21.3667	15.3748		103.6539	QC'd by Selleck
Cytotoxic	0.0332	78.3333	83	Complete curve; high efficacy	-7.4792	4.4495	0.9575	20.8089	99.1422	-1.1	0 0 0 0 0 0 0 0 0 0 1	105.6776		94.562		86.401	118.7673	88.3883		24.5215		23.7163		18.8594		23.3229	22.5677	16.9857		105.6776	QC'd by Chemscene
Cytotoxic	0.0118	86.291	83	Complete curve; high efficacy	-7.9292	0.91	0.9712	20.4028	106.6938	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.9907		98.3598		100.6509	70.7724	45.8849		40.9594		33.2184		25.0445		19.1657	23.312	17.8226		13.9907	QC'd by Selleck
Cytotoxic	0.2348	84.5422	83	Complete curve; high efficacy	-6.6292	1.1	0.9547	25.2427	109.7849	-1.1	0 0 0 0 0 0 0 0 0 0 1	114.3833		102.02		113.1558	103.8422	121.0743		81.3283		72.6842		51.9205		31.8121	26.3723	28.0582		114.3833	QC'd by ChemieTek
Cytotoxic	0.0148	86.12	83	Complete curve; high efficacy	-7.8292	2.1876	0.9725	16.3085	102.4286	-1.1	0 0 0 0 0 0 0 0 0 0 0	7.9507		102.9261		98.7333	90.7778	42.922		22.2997		23.2007		30.2306		11.6539	10.6579	13.0824		7.9507	QC'd by Selleck
Cytotoxic	0.1482	77.0938	83	Complete curve; high efficacy	-6.8292	4.9549	0.9553	22.4128	99.5066	-1.1	0 0 0 0 0 0 0 0 0 0 0	9.87		102.0967		92.5449	98.6527	90.3526		113.4727		42.0252		28.6434		31.54	24.9793	14.7719		9.87	QC'd by Chemscene
Cytotoxic	0.4176	91.3736	83	Complete curve; high efficacy	-6.3792	1.6924	0.9858	29.7282	121.1017	-1.1	0 0 1 0 0 0 0 0 0 0 0	21.3801		116.2452		129.3034	186.5441	118.5918		113.5565		105.0881		62.7854		35.7629	34.745	35.3537		21.3801	QC'd by Selleck
Cytotoxic	1.049	87.3616	83	Complete curve; high efficacy	-5.9792	1	0.8772	36.1973	123.5589	-1.1	0 0 0 0 0 0 0 0 0 0 0	54.1491		117.4289		109.6638	131.7472	129.0154		136.5777		93.9336		88.9455		83.6425	43.4572	25.123		54.1491	QC'd by SynKinase
Cytotoxic	0.1482	113.9905	83	Complete curve; high efficacy	-6.8292	1.2876	0.8888	23.8075	137.7981	-1.1	0 0 0 0 0 0 0 0 0 0 0	8.0453		114.2505		119.5624	176.2421	137.6679		106.6825		59.0284		55.2507		38.1823	24.8371	27.4067		8.0453	QC'd by Tocris
Cytotoxic	1.177	85.4963	83	Complete curve; high efficacy	-5.9292	3.6272	0.9149	39.2135	124.7097	-1.1	0 0 0 0 0 0 0 0 0 0 0	27.6517		113.2381		135.3021	111.0564	135.5045		142.3677		111.5001		118.8115		56.8306	33.2042	57.6372		27.6517	QC'd by Microsource

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-keats_OCIMY7-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00138 uM	Activity at 0.00235 uM	Activity at 0.00481 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.111 uM	Activity at 0.190 uM	Activity at 0.335 uM	Activity at 0.569 uM	Activity at 1.004 uM	Activity at 1.715 uM	Activity at 3.506 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Activity at 92.17 uM	Compound QC
Cytotoxic	0.0148	138.4172	92	Complete curve; high efficacy	-7.8292	0.8	0.9854	73.4473	211.8645	-1.1	0 0 0 0 0 0 0 0 0 0 0	76.0615	206.4576		176.3477		160.675	143.036	102.2156		87.4586		76.3866		75.9423		81.5132	71.2845	76.0615		QC'd by Selleck
Cytotoxic	0.1865	129.7094	92	Complete curve; high efficacy	-6.7292	2.4729	0.9102	104.5908	234.3002	-1.1	0 0 0 0 0 0 0 0 0 0 0	97.9499	212.7695		199.584		247.0735	277.3731	227.6905		162.5507		123.8591		102.5004		104.1059	104.3989	97.9499		QC'd by SantaCruz Bio
Cytotoxic	0.5258	72.9609	91	Complete curve; high efficacy	-6.2792	2.7202	0.9263	121.6641	194.625	-1.1	0 0 0 0 0 0 0 0 0 0 1	182.846	196.2276		201.2704		206.5478	177.6678	187.1047		193.8819		153.4274		124.7553		110.5225	133.7805	182.846		QC'd by SIGMA
Cytotoxic	0.0469	134.7266	91	Complete curve; high efficacy	-7.3292	2.3332	0.9427	79.2711	213.9977	-1.1	0 0 0 0 0 0 0 0 0 0 0	74.524	225.8348		183.7696		233.1661	192.207	130.2439		74.8439		101.4578		75.213		88.158	64.0647	74.524		QC'd by Selleck
Cytotoxic	0.001	0	91	Complete curve; high efficacy	-9	0	0.9736	48.7803	48.7803	-1.1	0 0 0 0 0 0 0 0 0 0 0	47.83	166.158		106.5335		67.3448	35.2031	47.2803		44.6563		48.7803		46.7036		51.7045	56.8882	47.83		QC'd by Tocris
Cytotoxic	0.001	0	90	Complete curve; high efficacy	-9	0	0.8207	46.4226	46.4226	-1.1	0 0 0 0 0 0 0 0 0 0 0	5.4032	205.1041		113.3989		45.0423	60.9659	55.9706		82.4919		46.4226		18.2592		10.6648	8.4697	5.4032		QC'd by Tocris
Cytotoxic	1.4818	67.8056	89	Complete curve; high efficacy	-5.8292	4.9549	0.7621	141.433	209.2386	-1.1	0 0 0 0 0 0 0 0 0 0 0	116.0869	187.3686		222.298		199.2101	217.5801	185.2508		221.0682		234.3031		161.6854		158.4572	150.9575	116.0869		QC'd by ChemAxon
Cytotoxic	0.001	0	89	Complete curve; high efficacy	-9	0	0.9591	38.8706	38.8706	-1.1	0 0 0 0 0 0 0 0 0 0 0	39.1109	165.4745		147.9893		92.1226	38.8706	47.6528		15.9643		14.5577		9.1645		7.8078	7.0708	39.1109		QC'd by Selleck
Cytotoxic	0.001	0	89	Complete curve; high efficacy	-9	0	0.9388	41.1421	41.1421	-1.1	0 0 0 0 0 0 0 0 0 0 0	3.8961	184.0933		141.733		91.783	118.6691	84.4271		41.1421		40.4161		26.2497		18.5223	5.7273	3.8961		QC'd by Selleck
Cytotoxic	0.001	0	89	Complete curve; high efficacy	-9	0	0.9888	40.8379	40.8379	-1.1	1 0 0 0 0 0 0 0 0 0 0	26.1407	121.6554		195.8384		155.5113	88.1063	68.0947		37.7656		40.8379		40.0991		27.9716	31.773	26.1407		QC'd by Selleck
Cytotoxic	0.0382	92.5734	88	Complete curve; high efficacy	-7.418	0.4	0.8897	52.7945	145.3679	-1.1	0 0 0 0 0 0 0 0 0 0 0	51.9291		116.2057		136.3435		103.0924	91.9654	79.4739		82.0269		83.1013		67.373		61.555	57.4999	51.9291	QC'd by ChemPacific
Cytotoxic	0.0743	134.5354	88	Complete curve; high efficacy	-7.1292	1.21	0.9307	57.9113	192.4467	-1.1	0 0 0 0 0 0 0 0 0 0 0	49.7147	175.8519		207.2976		185.8686	162.8742	143.0486		63.0491		99.1074		67.3805		57.9379	49.2515	49.7147		QC'd by ChemAxon
Cytotoxic	0.001	0	88	Complete curve; high efficacy	-9	0	0.8758	33.7212	33.7212	-1.1	0 0 0 0 0 0 0 0 0 0 0	4.1324	152.4612		97.5893		68.7499	32.2642	58.8159		47.2578		33.7212		8.8049		4.8186	3.5433	4.1324		QC'd by Microsource
Cytotoxic	3.7221	85.2239	87	Complete curve; high efficacy	-5.4292	4.9549	0.891	150.0271	235.251	-1.1	1 0 0 0 0 0 0 0 0 0 0	154.7033	204.9209		231.691		212.9559	243.8102	227.9286		234.025		230.2626		264.0915		159.589	149.6383	154.7033		QC'd by SIGMA
Cytotoxic	1.3207	106.1003	87	Complete curve; high efficacy	-5.8792	1.8265	0.9417	105.4088	211.509	-1.1	0 0 0 0 0 0 0 0 0 0 0	114.0374	223.8378		192.8578		196.2457	228.3532	212.5214		209.5506		192.8647		146.6919		120.1282	91.3668	114.0374		QC'd by XcessBio
Cytotoxic	0.1482	151.4987	87	Complete curve; high efficacy	-6.8292	0.7	0.98	56.0265	207.5252	-1.1	0 1 0 0 0 0 0 0 0 0 0	51.814	202.2596		122.7624		197.3713	167.7834	153.3308		139.0984		85.596		79.1403		68.5178	69.5035	51.814		QC'd by Selleck
Cytotoxic	0.0935	70.6056	87	Complete curve; high efficacy	-7.0292	4.5045	0.9613	52.9846	123.5901	-1.1	0 1 0 0 0 0 0 0 0 0 0	41.374	115.1832		175.7294		133.236	122.1014	112.515		54.2553		57.0952		63.7337		53.567	50.7817	41.374		QC'd by SynKinase
Cytotoxic	0.001	0	87	Complete curve; high efficacy	-9	0	0.9576	30.2511	30.2511	-1.1	0 0 0 0 0 0 0 0 0 0 0	7.7137	142.2621		159.7504		41.7891	40.524	22.5735		21.9929		37.0563		30.2511		15.9156	14.2865	7.7137		QC'd by Selleck
Cytotoxic	0.001	0	87	Complete curve; high efficacy	-9	0	0.9353	30.6525	30.6525	-1.1	0 0 0 0 0 0 0 0 0 0 0	10.0983	153.4905		88.4577		56.6365	28.9731	43.3437		33.8307		30.6525		18.3845		11.7562	11.5903	10.0983		QC'd by Selleck
Cytotoxic	0.2635	171.4641	86	Complete curve; high efficacy	-6.5792	4.9549	0.903	55.2524	226.7165	-1.1	0 0 0 0 0 0 0 0 0 0 0	87.6192	224.0953		196.7275		198.1303	295.2794	221.4309		194.6875		46.5565		51.5148		33.1518	58.5883	87.6192		QC'd by Selleck

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-MM1R-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.0093	104.6527	88	Complete curve; high efficacy	-8.0292	1.9673	0.9946	43.2871	147.9397	-1.1	0 0 0 0 0 0 0 0 0 0 0	46.9856	151.2515	136.3124	112.1568	60.3474	41.2891	43.6006	45.5367	40.8584	41.4875	44.248	46.9856	QC'd by Cayman
Cytotoxic	0.0526	90.7291	87	Complete curve; high efficacy	-7.2792	1.2475	0.969	49.3002	140.0293	-1.1	0 0 0 0 0 0 0 0 0 0 0	36.2116	136.8931	136.6639	140.7519	111.5654	96.3382	58.163	55.064	58.6659	57.3681	48.8529	36.2116	QC'd by Selleck
Cytotoxic	0.1865	111.0998	86	Complete curve; high efficacy	-6.7292	1.5579	0.9597	58.0636	169.1634	-1.1	0 0 0 0 0 0 0 0 0 0 0	30.8392	165.6134	164.7399	166.9572	172.8379	153.7472	111.4217	72.2937	71.4323	70.5615	64.8202	30.8392	QC'd by Tocris
Cytotoxic	0.1049	99.2537	86	Complete curve; high efficacy	-6.9792	3.132	0.8788	51.4415	150.6952	-1.1	0 0 0 0 0 0 0 0 0 0 0	4.3763	133.6762	159.094	152.6324	154.4225	134.3854	64.9851	70.6294	68.5418	58.5559	55.5813	4.3763	QC'd by Selleck
Cytotoxic	0.3317	94.9929	84	Complete curve; high efficacy	-6.4792	0.3	0.9521	37.641	132.6338	-1.1	0 0 0 0 0 0 0 0 0 0 0	50.4436	114.4568	123.9845	113.8331	96.152	92.1624	89.6664	81.8815	79.9224	68.1558	59.6137	50.4436	QC'd by Tocris
Cytotoxic	0.7427	84.9044	84	Complete curve; high efficacy	-6.1292	2.2526	0.933	45.6644	130.5688	-1.1	0 0 0 0 0 0 0 0 0 0 0	36.4643	134.3384	115.1991	125.3701	119.0101	144.1666	143.8172	97.9891	50.7825	53.0518	54.3899	36.4643	QC'd by Tocris
Cytotoxic	0.8333	75.354	84	Complete curve; high efficacy	-6.0792	3.99	0.9614	46.5835	121.9376	-1.1	0 0 0 0 0 0 0 0 0 0 0	33.0973	124.2208	119.0164	110.2614	120.2463	126.3612	130.9298	108.8859	50.9325	50.2586	56.0536	33.0973	QC'd by Selleck
Cytotoxic	0.3722	88.0762	84	Complete curve; high efficacy	-6.4292	4.4495	0.9703	37.6549	125.7311	-1.1	0 0 0 0 0 0 0 0 0 0 0	44.0074	106.5992	127.2247	130.6238	138.3415	127.8948	120.6987	48.2184	35.9135	36.3641	34.926	44.0074	QC'd by Selleck
Cytotoxic	0.0093	130.6425	84	Complete curve; high efficacy	-8.0292	0.9	0.9867	24.621	155.2635	-1.1	0 0 0 0 0 0 0 0 0 0 0	18.1076	143.3641	125.7098	98.5685	66.0334	36.9882	37.4695	36.8721	31.0273	25.0064	19.2735	18.1076	QC'd by Toronto Research
Cytotoxic	0.4686	84.3499	83	Complete curve; high efficacy	-6.3292	3.0654	0.8927	37.763	122.1129	-1.1	0 0 0 0 0 0 0 0 0 0 0	8.9174	100.9718	133.1095	113.0152	128.6977	133.2765	119.5843	64.2784	53.3781	48.5286	44.75	8.9174	QC'd by SynKinase
Cytotoxic	0.3317	88.6774	83	Complete curve; high efficacy	-6.4792	1.6259	0.9909	34.1483	122.8257	-1.1	0 0 0 0 0 0 0 0 0 0 0	32.8455	112.8257	122.9968	126.477	124.3559	121.5352	96.4604	60.3971	43.4033	34.0922	32.8733	32.8455	QC'd by JohnsHopkins
Cytotoxic	0.2957	104.4395	83	Complete curve; high efficacy	-6.5292	0.6	0.9636	33.4657	137.9052	-1.1	0 0 0 0 0 0 0 0 0 0 0	30.41	139.5422	127.9789	115.7906	133.779	110.193	87.9596	73.5955	58.1049	55.3613	47.9141	30.41	QC'd by JohnsHopkins
Cytotoxic	2.3485	86.6758	83	Complete curve; high efficacy	-5.6292	4.095	0.9684	53.6121	140.2879	-1.1	0 0 0 0 0 0 0 0 0 0 0	51.2528	135.5146	146.9511	127.3268	148.5202	130.0159	143.2286	148.4195	122.3701	57.6127	55.7427	51.2528	QC'd by LINCS
Cytotoxic	0.5899	78.4815	83	Complete curve; high efficacy	-6.2292	1	0.962	39.6422	118.1236	-1.1	0 0 0 0 0 0 0 0 0 0 0	36.8849	113.0988	105.5924	123.1519	126.3882	114.8478	93.4484	78.3964	61.996	52.621	41.6161	36.8849	QC'd by NCGCChem
Cytotoxic	1.6626	85.9672	83	Complete curve; high efficacy	-5.7792	2.4729	0.9295	40.7279	126.6952	-1.1	0 0 0 0 0 0 0 0 0 0 0	28.4756	118.8121	112.7597	122.0662	124.4452	131.3159	149.7541	122.8382	80.2944	49.8125	50.9941	28.4756	QC'd by Microsource
Cytotoxic	0.0743	90.7413	83	Complete curve; high efficacy	-7.1292	1.9673	0.9464	25.6492	116.3905	-1.1	0 0 0 0 0 0 0 0 0 0 0	5.9198	106.5785	111.2723	128.5693	109.6739	79.4144	37.1158	33.6722	41.618	29.6887	19.1474	5.9198	QC'd by Selleck
Cytotoxic	0.4176	196.8504	83	Complete curve; high efficacy	-6.3792	0.3	0.9606	-31.7676	165.0828	-1.1	0 0 0 0 0 0 0 0 0 0 0	2.8348	135.921	148.6439	123.1507	111.4731	78.5446	71.3085	64.7602	62.72	28.6854	14.0462	2.8348	QC'd by Microsource
Cytotoxic	0.5258	95.9955	83	Complete curve; high efficacy	-6.2792	0.4	0.9753	35.9633	131.9588	-1.1	0 0 0 0 0 0 0 0 0 0 0	50.6988	124.3759	129.0401	111.2096	110.6664	98.3191	99.2745	82.505	77.9575	59.8532	53.1365	50.6988	QC'd by Microsource
Cytotoxic	0.1865	153.2974	82	Complete curve; high efficacy	-6.7292	0.4	0.9838	-19.1976	134.0998	-1.1	0 0 0 0 0 0 0 0 0 0 0	1.5971	128.3939	102.501	95.9576	90.3493	76.1127	59.6546	43.6414	25.0549	4.9279	1.7	1.5971	QC'd by NCGCChem
Cytotoxic	0.4686	112.6369	82	Complete curve; high efficacy	-6.3292	0.7	0.966	16.772	129.4089	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.877	117.2722	122.3984	135.2437	130.0817	105.7415	80.3609	67.0393	51.7534	40.541	30.1694	13.877	QC'd by Selleck

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-mm1s-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0004033765 uM	Activity at 0.0007802858 uM	Activity at 0.00138 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.031 uM	Activity at 0.063 uM	Activity at 0.111 uM	Activity at 0.190 uM	Activity at 0.335 uM	Activity at 0.569 uM	Activity at 1.004 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 23.20 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.0132	78.8888	88	Complete curve; high efficacy	-7.8792	3.5117	0.9951	47.2347	126.1235	-1.1	0 0 0 0 0 0 0 0 0 0 0	42.2827		127.6613		122.708	120.2024	61.1126		51.2885		45.5161		47.7407		46.3578	47.5339	48.0543		42.2827	QC'd by SigmaAldrich
Cytotoxic	0.0187	94.4991	87	Complete curve; high efficacy	-7.7292	1.9673	0.9923	43.1973	137.6963	-1.1	0 0 0 0 0 0 0 0 0 0 0	47.5181		141.319		129.8171	127.5041	86.8076		49.0942		47.0499		42.277		40.9385	37.8151	44.8621		47.5181	QC'd by ACC
Cytotoxic	0.5258	73.9868	87	Complete curve; high efficacy	-6.2792	1.5386	0.9608	75.2185	149.2053	-1.1	0 0 0 0 0 0 0 0 0 0 0	66.1566		142.7053		154.8249	147.903	146.0134		146.4254		144.006		104.2739		88.0969	90.9594	71.6495		66.1566	QC'd by JohnsHopkins
Cytotoxic	0.0059	140.4545	87	Complete curve; high efficacy	-8.2292	1.4163	0.9687	36.1127	176.5672	-1.1	0 0 0 0 0 0 0 0 0 0 0	10.8624		168.6765		147.5154	96.3491	54.2002		41.5445		37.5728		42.2093		41.7422	40.4833	43.4946		10.8624	QC'd by Cayman
Cytotoxic	0.0132	79.7444	87	Complete curve; high efficacy	-7.8792	0.6	0.8986	41.6151	121.3595	-1.1	0 0 0 0 0 0 0 0 0 0 0	26.1462		113.0499		103.1376	82.2031	81.4852		58.6938		53.3145		53.6692		54.5379	37.1186	56.479		26.1462	QC'd by SigmaAldrich
Cytotoxic	0.1663	78.9427	86	Complete curve; high efficacy	-6.7792	3.9295	0.9459	49.4968	128.4395	-1.1	0 0 0 0 0 0 0 0 0 0 0	39.1638		119.9619		118.7114	121.8873	145.134		135.6602		77.5019		49.3716		42.7048	55.4887	60.9156		39.1638	QC'd by SynKinase
Cytotoxic	0.1177	99.5229	86	Complete curve; high efficacy	-6.9292	0.5	0.9784	53.5004	153.0233	-1.1	0 0 0 0 0 0 0 0 0 0 0	54.2364		146.2425		146.4285	127.5196	118.6607		112.3725		102.0037		86.3517		70.5974	62.7254	70.1683		54.2364	QC'd by Selleck
Cytotoxic	0.2348	79.9222	86	Complete curve; high efficacy	-6.6292	1.4641	0.9791	58.9416	138.8638	-1.1	0 0 0 0 0 0 0 0 0 0 0	62.4132		143.4278		135.9313	129.1028	144.3799		129.2524		105.2039		73.5025		70.4619	53.7397	57.6396		62.4132	QC'd by BIOMOL
Cytotoxic	0.0187	133.2619	86	Complete curve; high efficacy	-7.7292	0.6	0.9441	35.7906	169.0525	-1.1	0 0 0 0 0 0 0 0 0 0 0	27.5582		156.1894		139.4018	135.4374	91.1086		61.2241		66.0949		67.7171		53.5961	42.5842	30.9652		27.5582	QC'd by Toronto Research
Cytotoxic	0.0296	79.812	85	Complete curve; high efficacy	-7.5292	3.132	0.8367	30.4945	110.3065	-1.1	0 0 0 0 0 0 0 0 0 0 0	-0.4219		91.4427		118.502	121.2802	87.4178		39.06		30.3783		26.004		28.8116	31.886	64.9696		-0.4219	QC'd by ChemAxon
Cytotoxic	0.4686	72.5584	85	Complete curve; high efficacy	-6.3292	1.4781	0.898	58.4082	130.9666	-1.1	0 0 0 0 0 0 0 0 0 0 0	36.5241		121.5091		138.67	123.1995	141.6082		124.8321		119.0843		85.2035		70.5438	62.7606	78.2039		36.5241	QC'd by SIGMA
Cytotoxic	0.5749	89.3171	85	Complete curve; high efficacy	-6.2404	3.5117	0.9381	53.4216	142.7387	-1.1	0 0 0 0 0 0 0 0 0 0 0	42.1397	122.2594		133.5752	138.8262	155.9137		150.9759		155.3277		133.8332		70.1507	56.1404	64.459		42.1397		QC'd by Selleck
Cytotoxic	0.1049	90.1126	85	Complete curve; high efficacy	-6.9792	1.1	0.96	42.4601	132.5727	-1.1	0 0 0 0 0 0 0 0 0 0 0	48.0597		134.7202		138.2028	122.4795	111.2704		105.466		77.8849		45.233		45.4972	30.8237	55.2725		48.0597	QC'd by Tocris
Cytotoxic	0.0418	80.3578	85	Complete curve; high efficacy	-7.3792	0.6	0.8511	33.6315	113.9892	-1.1	0 0 0 0 0 0 0 0 0 0 0	11.0841		101.2736		106.7715	96.7166	82.135		70.4809		40.1055		51.5054		51.4536	54.1375	41.9436		11.0841	QC'd by Microsource
Cytotoxic	0.6619	94.773	85	Complete curve; high efficacy	-6.1792	1.4781	0.9803	53.7716	148.5446	-1.1	0 0 0 0 0 0 0 0 0 0 0	55.0629		148.0214		138.5482	154.1536	143.4321		157.4598		136.5884		99.8634		77.2433	58.4344	52.8195		55.0629	QC'd by Selleck
Cytotoxic	0.2093	116.5034	85	Complete curve; high efficacy	-6.6792	1.331	0.9045	46.5044	163.0078	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.0869		143.6239		161.4686	168.1578	159.9801		164.4887		97.6706		64.7846		68.4913	71.4763	50.625		13.0869	QC'd by Selleck
Cytotoxic	0.2957	96.4482	84	Complete curve; high efficacy	-6.5292	1.8265	0.9793	36.1131	132.5613	-1.1	0 0 0 0 0 0 0 0 0 0 0	27.7595		137.6757		133.1247	125.0579	141.4133		118.8792		106.6696		52.9758		40.6195	40.7565	44.3485		27.7595	QC'd by BIOMOL
Cytotoxic	0.3722	96.57	84	Complete curve; high efficacy	-6.4292	1.4787	0.9808	40.3311	136.901	-1.1	0 0 0 0 0 0 0 0 0 0 0	41.4841		141.6948		138.6029	123.988	145.2114		122.9084		114.8164		75.0526		46.3655	45.8328	38.6829		41.4841	QC'd by BIOMOL
Cytotoxic	0.0132	99.5422	84	Complete curve; high efficacy	-7.8792	0.5	0.8598	25.2368	124.779	-1.1	0 0 0 0 0 0 0 0 0 0 0	33.6254		113.8403		106.9304	67.8854	57.7379		56.7173		56.0064		46.2734		43.489	29.1571	4.4532		33.6254	QC'd by NCGCChem
Cytotoxic	2.0931	75.0602	84	Complete curve; high efficacy	-5.6792	4.9549	0.9483	60.3489	135.4091	-1.1	0 0 0 0 0 0 0 0 0 0 0	60.7384		119.1757		138.3496	139.0789	136.1425		149.2097		137.4143		127.2154		116.9325	54.5422	66.8667		60.7384	QC'd by ChemAxon

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-KMS-28PE-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0004033765 uM	Activity at 0.0007802858 uM	Activity at 0.00138 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.031 uM	Activity at 0.063 uM	Activity at 0.111 uM	Activity at 0.190 uM	Activity at 0.335 uM	Activity at 0.569 uM	Activity at 1.004 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 23.20 uM	Activity at 45.80 uM	Compound QC
Inconclusive	2.0931	52.3778	10	Complete curve; partial efficacy; poor fit	-5.6792	1.21	0.8868	207.717	155.3392	1.4	0 0 0 0 1 0 0 0 0 0 1	147.1		164.4833		155.0085	150.5868	148.3401		116.6514		156.9711		173.7174		168.6881	199.2135	202.8962		147.1	QC'd by Microsource
Inconclusive	0.0057	12.5196	10	Complete curve; partial efficacy; poor fit	-8.2404	4.9549	0.312	131.5823	119.0627	1.4	0 0 0 0 0 0 0 0 0 0 1	127.1473	120.0823		122.1295	115.8993	137.6706		122.1335		127.163		123.7971		150.7316	133.1825	125.6113		127.1473		QC'd by SIGMA
Inconclusive	0.0019	21	10	Complete curve; partial efficacy; poor fit	-8.7292	1.1	0.8356	134.2114	113.2114	1.4	0 0 0 0 0 0 0 0 0 0 1	119.1302		117.2114		127.4759	130.4637	129.9536		131.9164		134.6866		133.4534		131.6405	137.8111	137.2931		119.1302	QC'd by Pharmeks
Inconclusive	0.0662	21.5	10	Complete curve; partial efficacy; poor fit	-7.1792	1.9673	0.9617	136.1907	114.6907	1.4	0 0 0 0 0 0 0 0 0 0 0	137.9456		114.6907		115.3457	114.9342	114.9118		125.4369		132.2852		136.9063		134.4597	139.5384	132.1379		137.9456	QC'd by Sequoia
Inconclusive	0.1482	21.0998	10	Complete curve; partial efficacy; poor fit	-6.8292	0.8	0.8442	149.6919	128.5921	1.4	0 0 0 0 0 0 0 0 0 0 0	151.9116		131.6919		128.2754	129.76	129.967		133.7039		147.8377		137.7359		147.2819	148.9579	147.0679		151.9116	QC'd by Tocris
Inconclusive	0.0833	30.5	10	Complete curve; partial efficacy; poor fit	-7.0792	0.3	0.9065	152.817	122.317	1.4	0 0 0 0 0 0 0 0 0 0 0	149.8479		126.317		131.9239	133.2597	133.1414		138.2988		138.8257		144.3744		142.6826	141.1244	150.4849		149.8479	QC'd by APAC
Inconclusive	0.003	23	10	Complete curve; partial efficacy; poor fit	-8.5292	0.7	0.9042	116.6731	93.6731	1.4	0 0 0 0 0 0 0 0 0 0 0	115.0235		97.6731		106.1567	108.9656	113.5207		111.3295		114.3155		115.674		116.5526	117.8964	119.9437		115.0235	QC'd by SigmaAldrich
Inconclusive	0.0019	25.5	10	Complete curve; partial efficacy	-8.7292	1.5579	0.7725	134.9997	109.4997	1.2	0 0 0 0 0 0 0 0 0 0 0	138.6831		113.4997		125.8748	129.6566	135.9028		133.275		139.8144		131.171		127.5454	138.1274	135.3784		138.6831	QC'd by SigmaAldrich
Inactive			0		-5.0292	0.8	0.4643	103.7426	121.9544	4	0 0 0 0 0 0 0 0 0 0 0	106.6946		111.4544		125.2432	128.5053	127.1929		113.4715		124.3917		121.815		114.296	116.6521	111.8738		106.6946	QC'd by BIOMOL
Inactive			0							4		125.6815		122.8795		130.2888	125.1136	125.6652		130.3074		128.7078		129.9384		126.7494	127.6785	129.7132		125.6815	QC'd by BIOMOL
Inactive			0							4		136.2326		163.4273		142.6615	146.3348	166.6634		150.6103		158.3404		165.0578		162.7658	150.3198	139.9664		136.2326	QC'd by BIOMOL
Inactive			0		-7.3792	0.8	0.6066	126.3684	141.9019	4	0 0 0 0 0 0 0 0 0 0 0	126.5818		144.4019		133.558	143.8479	137.0521		128.3337		135.1801		122.2906		134.5644	123.4653	125.8628		126.5818	QC'd by BIOMOL
Inactive			0		-4.9292	4.9549	0.7372	120.4574	134.0138	4	0 0 0 0 0 0 0 0 0 0 0	120.7168		134.5138		134.0383	138.0285	138.2397		129.2732		130.6596		135.9635		130.2877	134.4747	123.0085		120.7168	QC'd by BIOMOL
Inactive			0		-6.8792	3.132	0.4017	111.9315	106.5265	4	0 0 0 0 0 0 0 0 0 0 1	105.5505		105.9315		109.5176	101.4274	110.4744		106.5334		110.4821		115.977		107.3312	113.281	111.1989		105.5505	QC'd by BIOMOL
Inactive			0		-4.6792	4.5045	0.6481	132.5399	143.839	4	0 0 0 0 0 0 0 0 0 0 0	132.7564		143.839		141.5609	139.3268	147.1235		144.923		140.6337		146.4103		146.2306	145.3224	141.4193		132.7564	QC'd by BIOMOL
Inactive			0		-4.5792	0.9	0.6882	159.3525	129.3525	4	0 0 0 0 0 0 0 0 0 0 0	151.1525		125.3525		127.8444	130.5681	128.6677		140.8596		130.7582		127.8002		131.1106	130.9549	139.8805		151.1525	QC'd by BIOMOL
Inactive			0		-6.9792	0.4	0.9481	115.5257	97.0483	4	0 0 0 0 0 0 0 0 0 0 0	114.5356		99.5257		98.7112	102.3247	103.7206		107.7162		106.0966		108.4061		110.7209	110.6769	114.5412		114.5356	QC'd by BIOMOL
Inactive			0		-5.1792	2.4064	0.5201	113.1718	140.1235	4	0 0 0 0 0 0 0 0 0 0 0	115.0077		144.1235		142.7954	132.4372	151.4407		117.6804		133.3272		147.8257		140.0962	131.6466	114.5804		115.0077	QC'd by BIOMOL
Inactive			0							4		129.9994		131.8514		126.6454	132.768	130.4791		123.0823		132.8921		130.718		134.7376	125.1039	126.4003		129.9994	QC'd by BIOMOL
Inactive			0		-5.9792	3.5117	0.878	99.8725	117.8095	4	0 0 0 0 0 0 0 0 0 0 0	106.7355		120.8095		114.2948	118.894	116.6347		119.8485		116.4782		116.0413		102.2434	98.241	95.0287		106.7355	QC'd by BIOMOL

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-LP_1-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.0105	87.3903	86	Complete curve; high efficacy	-7.9792	1.5579	0.9893	32.5525	119.9428	-1.1	0 0 0 0 0 0 0 0 0 0 0	32.5973	120.122	108.6701	92.3587	49.688	44.8549	32.1314	33.6031	34.7632	28.33	32.0483	32.5973	QC'd by Tocris
Cytotoxic	0.0083	76.0847	86	Complete curve; high efficacy	-8.0792	2.4064	0.9788	34.0695	110.1542	-1.1	0 0 0 0 0 0 0 0 0 0 0	24.173	108.041	107.7583	81.9136	39.5165	42.5568	37.701	32.5007	33.6579	37.0598	31.0166	24.173	QC'd by Toronto Research
Cytotoxic	0.0187	77.5428	86	Complete curve; high efficacy	-7.7292	1.7885	0.9627	34.3529	111.8957	-1.1	0 0 0 0 0 0 0 0 0 0 0	33.0008	112.3533	115.0658	89.9199	78.4117	30.4902	34.7307	34.3546	33.0928	38.5201	40.8034	33.0008	QC'd by Selleck
Cytotoxic	0.059	88.7005	85	Complete curve; high efficacy	-7.2292	0.6	0.9694	36.3948	125.0953	-1.1	0 0 0 0 0 0 0 0 0 0 0	28.5989	117.1885	119.5312	102.4696	90.6458	85.8623	60.6364	51.8299	52.2662	49.7345	41.1285	28.5989	QC'd by Selleck
Cytotoxic	0.0332	77.1281	85	Complete curve; high efficacy	-7.4792	0.7	0.9655	31.2029	108.331	-1.1	0 0 0 0 0 0 0 0 0 0 0	22.5571	101.2018	101.2655	88.8456	70.1845	69.8422	43.6821	40.237	39.3066	37.258	36.4047	22.5571	QC'd by Selleck
Cytotoxic	0.0187	79.8587	85	Complete curve; high efficacy	-7.7292	3.5117	0.9584	32.0611	111.9199	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.2093	112.4294	107.1384	115.1252	60.4131	41.9245	37.3163	31.476	37.277	35.9287	30.8432	13.2093	QC'd by Cayman
Cytotoxic	0.0935	86.4491	85	Complete curve; high efficacy	-7.0292	1.1	0.9449	37.248	123.6972	-1.1	0 0 0 0 0 0 0 0 0 0 0	26.2605	129.9165	117.2503	108.9438	120.538	91.5155	51.1197	56.1591	51.8607	42.0573	32.8998	26.2605	QC'd by Tocris
Cytotoxic	0.0209	93.1293	85	Complete curve; high efficacy	-7.6792	1.4641	0.9618	33.1188	126.2481	-1.1	0 0 0 0 0 0 0 0 0 0 0	22.4794	117.474	125.7046	121.8447	67.9661	56.0556	41.3261	42.2157	33.9271	32.3517	29.6972	22.4794	QC'd by Selleck
Cytotoxic	0.0332	100.485	85	Complete curve; high efficacy	-7.4792	1	0.9707	31.2298	131.7149	-1.1	0 0 0 0 0 0 0 0 0 0 0	25.5067	135.567	116.3384	110.9262	105.2526	53.9153	47.8749	42.0574	35.3066	32.79	30.9695	25.5067	QC'd by SIGMA
Cytotoxic	0.0296	93.4421	84	Complete curve; high efficacy	-7.5292	3.9295	0.9748	23.6719	117.114	-1.1	0 0 0 0 0 0 0 0 0 0 0	25.7428	100	130.2442	120.833	97.5583	27.8225	21.548	19.8313	23.189	26.6834	24.6437	25.7428	QC'd by SigmaAldrich
Cytotoxic	0.3722	76.551	84	Complete curve; high efficacy	-6.4292	1.21	0.9308	41.5458	118.0968	-1.1	0 0 0 0 0 0 0 0 0 0 0	26.8735	126.0105	102.8329	112.503	124.3981	120.1789	87.8304	70.2014	54.1079	49.9172	50.885	26.8735	QC'd by ChemieTek
Cytotoxic	0.1321	81.2414	84	Complete curve; high efficacy	-6.8792	4.9549	0.9422	34.404	115.6454	-1.1	0 0 0 0 0 0 0 0 0 0 0	26.3475	111.8181	103.4247	109.6276	115.8533	135.6981	44.7754	39.681	48.6523	28.6518	29.1124	26.3475	QC'd by Microsource
Cytotoxic	0.1482	82.7015	84	Complete curve; high efficacy	-6.8292	3.9295	0.9807	32.7831	115.4845	-1.1	0 0 0 0 0 0 0 0 0 0 0	29.9601	112.1327	117.5155	121.9023	104.2805	119.0695	55.4553	42.5564	33.0266	30.9156	28.9386	29.9601	QC'd by Selleck
Cytotoxic	0.059	76.7002	84	Complete curve; high efficacy	-7.2292	1.5095	0.9763	29.9655	106.6658	-1.1	0 0 0 0 0 0 0 0 0 0 0	21.9818	106.9151	109.4753	101.0757	90.3292	71.8808	34.5614	30.8078	40.7566	34.0928	28.4921	21.9818	QC'd by SantaCruz Bio
Cytotoxic	0.0209	88.8023	83	Complete curve; high efficacy	-7.6792	3.5117	0.9512	16.2799	105.0822	-1.1	0 0 0 0 0 0 0 0 0 0 0	3.7081	100.414	107.4471	102.6609	64.9713	4.9833	9.8401	14.9979	17.739	26.4967	34.0224	3.7081	QC'd by SIGMA
Cytotoxic	0.0418	93.5745	83	Complete curve; high efficacy	-7.3792	2.1876	0.9984	17.8156	111.39	-1.1	0 0 0 0 0 0 0 0 0 0 0	17.4361	109.284	114.2073	106.6704	95.6714	45.8603	21.918	18.8834	16.5069	16.3283	16.9846	17.4361	QC'd by ACC
Cytotoxic	0.0833	78.2328	83	Complete curve; high efficacy	-7.0792	0.8	0.9055	21.999	100.2318	-1.1	0 0 0 0 0 0 0 0 0 0 0	2.1095	90.1163	103.2646	89.0182	86.3226	67.7142	35.3475	39.8085	35.9143	36.9216	28.8365	2.1095	QC'd by ChemAxon
Cytotoxic	0.0743	90.1373	83	Complete curve; high efficacy	-7.1292	0.6	0.9394	23.0787	113.2161	-1.1	0 0 0 0 0 0 0 0 0 0 0	14.6398	104.4157	102.1008	106.6361	85.9834	63.3333	50.6564	40.159	53.4023	31.9176	25.5587	14.6398	QC'd by Axon Medchem
Cytotoxic	0.0418	84.7687	83	Complete curve; high efficacy	-7.3792	1.2221	0.9654	21.7645	106.5332	-1.1	0 0 0 0 0 0 0 0 0 0 0	18.8147	105.5736	99.2727	109.2188	68.5704	62.9029	25.883	28.2112	25.4089	22.8606	21.0498	18.8147	QC'd by Selleck
Cytotoxic	0.0469	101.0674	83	Complete curve; high efficacy	-7.3292	0.9	0.9567	22.9637	124.0311	-1.1	0 0 0 0 0 0 0 0 0 0 0	7.6524	111.1073	130.7357	106.6193	90.5192	65.0382	38.8797	39.5498	34.1324	32.2425	24.9349	7.6524	QC'd by Selleck

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-MOLP-8-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.2348	112.8849	84	Complete curve; high efficacy	-6.6292	0.4	0.9392	37.0886	149.9734	-1.1	1 0 0 0 0 0 0 0 0 0 0	47.4866	100.2991	140.8419	123.7999	110.5725	117.5645	87.8253	78.2498	85.5312	67.1052	48.088	47.4866	QC'd by SantaCruz Bio
Cytotoxic	0.0332	135.8677	84	Complete curve; high efficacy	-7.4792	0.4	0.8686	24.8504	160.7181	-1.1	0 0 0 0 0 0 0 0 0 0 0	9.5856	132.6885	149.7338	116.7486	73.7789	73.9897	69.7305	68.0186	54.4158	55.9508	40.4479	9.5856	QC'd by SIGMA
Cytotoxic	2.0931	100.1183	83	Complete curve; high efficacy	-5.6792	0.4	0.9534	50.966	151.0844	-1.1	0 0 0 0 0 0 0 0 0 0 0	67.4421	149.8224	143.8978	144.1774	136.6925	121.0787	121.338	115.4935	112.6965	98.7929	74.8281	67.4421	QC'd by Tocris
Cytotoxic	0.0132	104.0082	83	Complete curve; high efficacy	-7.8792	1.9282	0.9887	15.4484	119.4565	-1.1	0 0 0 0 0 0 0 0 0 0 0	4.6572	119.4565	113.3958	98.0703	46.3447	19.7386	22.7636	17.9014	20.6219	15.882	12.5126	4.6572	QC'd by Selleck
Cytotoxic	0.0235	123.0254	83	Complete curve; high efficacy	-7.6292	0.4	0.8337	19.8641	142.8896	-1.1	0 0 0 0 0 0 0 0 0 0 0	12.2641	131.0145	115.5436	90.2951	53.9052	71.2151	62.3387	57.1604	61.9695	14.8102	35.3827	12.2641	QC'd by Cayman
Cytotoxic	0.2093	85.2987	83	Complete curve; high efficacy	-6.6792	0.7	0.9334	25.0186	110.3173	-1.1	0 0 0 0 0 0 0 0 0 0 0	27.0991	109.8173	117.7375	96.0653	79.1894	96.8309	75.5364	51.6992	33.8263	28.1861	36.4133	27.0991	QC'd by NCGCChem
Cytotoxic	3.3173	81.3074	83	Complete curve; high efficacy	-5.4792	2.3332	0.9315	57.6371	138.9446	-1.1	0 0 0 0 1 0 0 0 0 0 0	49.2543	138.4338	143.9848	151.4142	126.0089	95.5126	125.5596	148.3456	124.313	78.153	69.7657	49.2543	QC'd by Selleck
Cytotoxic	0.0059	36.9664	82	Complete curve; partial efficacy	-8.2292	2.3332	0.9077	119.6572	156.6236	-1.2	0 0 0 0 0 0 0 0 0 0 0	121.5044	156.5384	152.389	136.5428	116.1001	121.0618	114.6459	112.3913	119.9242	122.9008	128.5083	121.5044	QC'd by Tocris
Cytotoxic	0.0235	114.2094	82	Complete curve; high efficacy	-7.6292	0.5	0.9763	14.7696	128.979	-1.1	0 0 0 0 0 0 0 0 0 0 0	10.4187	119.1896	95.7224	79.6245	80.2426	57.6913	43.0075	36.2366	30.0952	23.1099	20.651	10.4187	QC'd by FLUKA
Cytotoxic	3.7221	80.8703	82	Complete curve; high efficacy	-5.4292	4.9549	0.9032	34.983	115.8532	-1.1	0 0 0 0 0 0 0 0 0 0 0	31.7555	109.5885	98.898	113.8737	107.8306	136.1674	134.0604	103.0938	120.47	49.9278	37.4029	31.7555	QC'd by Selleck
Cytotoxic	0.0935	90.5119	82	Complete curve; high efficacy	-7.0292	2.4064	0.9076	11.9163	102.4282	-1.1	0 0 0 0 0 0 0 0 0 0 0	12.6066	79.817	96.8282	103.1563	135.2423	67.228	33.4551	13.6779	9.6245	10.7757	11.223	12.6066	QC'd by Selleck
Cytotoxic	0.1663	94.7615	82	Complete curve; high efficacy	-6.7792	2.2526	0.986	16.386	111.1475	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.149	108.3556	124.8245	103.3906	106.2074	102.2469	58.7851	21.2153	18.0773	19.6772	16.0325	13.149	QC'd by Selleck
Cytotoxic	0.5258	104.1543	82	Complete curve; high efficacy	-6.2792	1	0.9414	18.3838	122.5381	-1.1	0 0 0 0 0 0 0 0 0 0 0	11.0314	104.3828	126.1461	116.2417	132.0669	128.1681	83.3544	61.5529	52.6567	32.9587	21.7534	11.0314	QC'd by JohnsHopkins
Cytotoxic	0.1321	103.7873	82	Complete curve; high efficacy	-6.8792	0.9	0.966	14.4792	118.2664	-1.1	0 0 0 0 0 0 0 0 0 0 0	17.9536	125.3305	107.6763	112.1488	100.7026	73.0699	75.9515	28.2884	18.6045	19.0646	16.6527	17.9536	QC'd by Axon Medchem
Cytotoxic	0.0132	114.5121	82	Complete curve; high efficacy	-7.8792	2.0479	0.9903	14.6838	129.1959	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.3585	136.7296	116.4775	107.7082	42.6989	23.6219	11.1681	15.7268	18.0954	13.3214	14.3346	13.3585	QC'd by ChemieTek
Cytotoxic	0.1321	156.0134	82	Complete curve; high efficacy	-6.8792	0.4	0.9789	-13.9595	142.0539	-1.1	0 0 0 0 0 0 0 0 0 0 0	2.982	129.411	119.3857	103.9503	100.8911	63.908	56.4902	49.4204	32.4488	5.1022	3.5537	2.982	QC'd by Selleck
Cytotoxic	3.7221	84.0366	82	Complete curve; high efficacy	-5.4292	1.9887	0.8892	33.1062	117.1428	-1.1	0 0 0 0 0 0 0 0 0 0 0	22.583	104.9664	128.4651	118.0164	124.0429	93.0546	124.0918	125.7379	103.1971	56.4284	52.5045	22.583	QC'd by XcessBio
Cytotoxic	1.3207	84.3781	82	Complete curve; high efficacy	-5.8792	4.4495	0.9108	28.6573	113.0354	-1.1	0 0 0 0 0 0 0 0 0 0 0	50.6955	98.1375	111.271	125.1555	106.5195	116.7283	107.7109	122.3031	49.8241	27.9365	5.972	50.6955	QC'd by Microsource
Cytotoxic	0.5258	93.3798	82	Complete curve; high efficacy	-6.2792	2.3332	0.983	19.1033	112.4831	-1.1	0 0 0 0 0 0 0 0 0 0 0	16.8591	105.468	124.7832	114.5473	109.601	102.2654	109.9065	61.3632	23.8506	21.1462	20.5224	16.8591	QC'd by Selleck
Cytotoxic	0.0526	98.0552	82	Complete curve; high efficacy	-7.2792	1.5095	0.9868	15.7184	113.7736	-1.1	0 0 0 0 0 0 0 0 0 0 0	12.9644	114.8405	118.2779	99.4879	95.3835	61.4123	21.1637	23.8746	15.9208	20.0472	11.5883	12.9644	QC'd by Axon Medchem

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-MM-M1-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.0105	76.7421	98	Complete curve; high efficacy	-7.9792	0.4	0.8143	106.1488	182.891	-1.1	0 0 0 0 0 0 0 0 0 0 0	97.0213	175.2098	149.2496	135.4049	151.407	123.166	130.2765	116.1855	114.3842	112.5027	122.7118	97.0213	QC'd by SigmaAldrich
Cytotoxic	0.0209	59.6064	90	Complete curve; high efficacy	-7.6792	2.3332	0.8743	65.0446	124.6509	-1.1	0 0 0 0 0 0 0 0 0 0 0	42.5491	114.2054	125.0887	133.6383	90.3996	69.0769	75.4333	62.8924	74.9842	66.9826	68.2413	42.5491	QC'd by Selleck
Cytotoxic	0.0187	99.3872	89	Complete curve; high efficacy	-7.7292	0.7	0.9809	54.5973	153.9845	-1.1	0 0 0 0 0 0 0 0 0 0 0	52	144.7606	143.678	116.2189	96.5819	92.3133	70.1166	62.4789	59.1128	61.5841	52.5675	52	QC'd by SynKinase
Cytotoxic	0.4176	68.9597	88	Complete curve; high efficacy	-6.3792	3.5117	0.8951	89.8298	158.7896	-1.1	1 0 0 0 0 0 0 0 0 0 0	95.9522	121.7497	145.5234	145.5172	164.4127	183.3401	150.4309	108.3356	77.5118	95.8824	89.8236	95.9522	QC'd by Axon Medchem
Cytotoxic	0.5899	69.1819	88	Complete curve; high efficacy	-6.2292	3.99	0.7629	95.3406	164.5224	-1.1	0 0 0 0 0 0 0 0 0 0 0	109.573	149.3937	173.4718	129.8513	191.2497	150.3213	190.3378	133.8647	83.1872	96.4136	91.5262	109.573	QC'd by Selleck
Cytotoxic	0.0743	107.0548	87	Complete curve; high efficacy	-7.1292	0.8	0.9845	54.8206	161.8754	-1.1	0 0 0 0 0 0 0 0 0 0 0	57.9387	151.8563	163.9611	143.7973	136.7288	112.9196	83.162	76.8733	68.1774	53.2269	52.6378	57.9387	QC'd by Selleck
Cytotoxic	0.1482	83.5427	87	Complete curve; high efficacy	-6.8292	4.4495	0.958	60.4745	144.0173	-1.1	0 0 0 0 0 0 0 0 0 0 0	69.2734	130.5346	130.6652	147.3751	155.1668	153.9418	81.6955	63.296	59.2608	55.6163	55.5134	69.2734	QC'd by Selleck
Cytotoxic	1.177	117.976	87	Complete curve; high efficacy	-5.9292	0.3	0.8809	103.6252	221.6012	-1.1	0 0 0 0 0 0 0 0 0 0 0	124.3584	204.1012	213.7323	210.6584	195.2614	187.4914	165.4267	159.6533	180.5857	156.7486	132.0473	124.3584	QC'd by Microsource
Cytotoxic	0.0059	86.112	87	Complete curve; high efficacy	-8.2292	3.9295	0.9408	35.788	121.9	-1.1	0 0 0 0 0 0 0 0 0 0 0	16.9728	119.2292	123.804	60.9061	49.6123	39.0107	36.6521	41.3552	44.3418	29.6223	31.9796	16.9728	QC'd by Selleck
Cytotoxic	0.6619	77.7986	87	Complete curve; high efficacy	-6.1792	1.4641	0.9055	87.7533	165.5518	-1.1	1 0 0 0 0 0 0 0 0 0 0	81.2811	136.4201	144.0668	155.7612	179.4399	178.5787	159.509	126.3915	103.3855	100.1929	87.1849	81.2811	QC'd by Selleck
Cytotoxic	0.1321	89.8904	86	Complete curve; high efficacy	-6.8792	0.8	0.951	49.0129	138.9033	-1.1	0 0 0 0 0 0 0 0 0 0 0	40.8231	126.0203	148.1813	124.8099	131.8805	103.3715	79.0164	73.446	67.021	55.4405	53.3845	40.8231	QC'd by Toronto Research
Cytotoxic	0.4176	102.2587	86	Complete curve; high efficacy	-6.3792	0.9	0.9558	64.4239	166.6826	-1.1	0 0 0 0 0 0 0 0 0 0 0	62.0508	169.9186	163.4857	169.1241	146.548	155.8497	143.5232	95.5095	85.8266	89.7822	63.0216	62.0508	QC'd by JohnsHopkins
Cytotoxic	1.4818	76.0482	86	Complete curve; high efficacy	-5.8292	1.6436	0.9611	86.8287	162.8769	-1.1	1 0 0 0 0 0 0 0 0 0 0	82.8262	126.6031	167.7674	148.1546	170.4052	160.7596	163.2256	153.9322	115.8888	102.7391	87.3843	82.8262	QC'd by Microsource
Cytotoxic	0.935	70.2991	85	Complete curve; high efficacy	-6.0292	1.1	0.9449	64.9721	135.2712	-1.1	0 0 0 0 0 0 0 0 0 0 0	54.1264	136.8416	133.7919	124.0367	139.8306	136.3935	126.542	109.4313	83.562	79.4602	79.2579	54.1264	QC'd by Selleck
Cytotoxic	0.1049	113.2337	85	Complete curve; high efficacy	-6.9792	1.1	0.9467	39.4295	152.6631	-1.1	0 0 0 0 0 0 0 0 0 0 0	32.5405	140.1803	150.363	153.1014	157.3692	94.8722	71.3759	73.0522	48.5931	36.3782	39.1494	32.5405	QC'd by Selleck
Cytotoxic	0.0166	145.9135	85	Complete curve; high efficacy	-7.7792	0.7	0.9824	29.6583	175.5718	-1.1	0 0 0 0 0 0 0 0 0 0 0	34.6378	162.9357	140.528	136.1473	83.9944	77.3378	54.5051	36.9278	32.9789	33.614	29.9243	34.6378	QC'd by Selleck
Cytotoxic	0.7427	87.8078	85	Complete curve; high efficacy	-6.1292	1.8265	0.89	61.3799	149.1877	-1.1	0 0 0 0 0 0 0 0 0 0 0	43.6517	125.4482	151.4934	151.5693	138.7177	162.0934	165.3929	104.4842	85.5886	70.2374	69.1832	43.6517	QC'd by SynKinase
Cytotoxic	0.0026	72.1457	85	Complete curve; high efficacy	-8.5792	1.2221	0.9437	24.7418	96.8875	-1.1	0 0 0 0 0 0 0 0 0 0 0	16.2124	89.7403	60.5669	40.6941	33.8688	35.3476	27.5307	28.4133	21.9975	21.2917	22.4943	16.2124	QC'd by Selleck
Cytotoxic	0.935	100.6421	85	Complete curve; high efficacy	-6.0292	0.7	0.923	61.7833	162.4254	-1.1	0 0 0 0 0 0 0 0 0 0 0	57.3523	168.1282	144.1115	151.7026	171.4086	158.4019	133.5552	112.5955	103.3282	85.4669	88.3683	57.3523	QC'd by Selleck
Cytotoxic	2.6351	88.8323	85	Complete curve; high efficacy	-5.5792	0.8	0.9009	92.8317	181.664	-1.1	0 0 0 0 0 0 0 0 0 0 0	98.7032	172.664	175.775	187.4451	189.4966	178.714	170.8024	149.3555	161.8016	111.5356	120.777	98.7032	QC'd by Selleck

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-OCI_MY1-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.0935	83.1337	87	Complete curve; high efficacy	-7.0292	0.6	0.9732	52.9139	136.0477	-1.1	0 0 0 0 0 0 0 0 0 0 0	54.7559	135.1374	118.648	125.1116	118.3367	96.3669	79.5974	75.1495	71.3903	59.6922	54.2396	54.7559	QC'd by Selleck
Cytotoxic	0.0332	111.7251	86	Complete curve; high efficacy	-7.4792	0.3	0.9262	42.1257	153.8508	-1.1	0 0 0 0 0 0 0 0 0 0 0	51.7825	144.6362	112.8549	103.8285	95.2192	88.9231	87.265	80.9661	70.7181	65.5995	53.4647	51.7825	QC'd by Cayman
Cytotoxic	0.0418	82.7514	85	Complete curve; high efficacy	-7.3792	0.5	0.9759	33.8657	116.617	-1.1	0 0 0 0 0 0 0 0 0 0 0	28.5726	108.622	98.6869	93.7987	83.8286	67.4168	56.4383	56.9697	48.1109	46.3428	37.7443	28.5726	QC'd by SynKinase
Cytotoxic	0.0296	92.0907	85	Complete curve; high efficacy	-7.5292	0.5	0.9383	35.476	127.5667	-1.1	0 0 0 0 0 0 0 0 0 0 0	29.5556	114.1336	120.8945	88.7261	81.5755	76.2025	54.6824	55.6484	57.3045	45.911	37.1374	29.5556	QC'd by SynKinase
Cytotoxic	0.1865	70.3869	84	Complete curve; high efficacy	-6.7292	2.7202	0.9761	38.0815	108.4684	-1.1	0 0 0 0 0 0 0 0 0 0 0	47.1917	108.8739	108.2531	101.5408	112.4163	108.1385	70.3357	43.6652	34.5392	28.361	41.6648	47.1917	QC'd by JohnsHopkins
Cytotoxic	0.4176	71.6673	84	Complete curve; high efficacy	-6.3792	2.4064	0.9479	43.4067	115.074	-1.1	0 0 0 0 0 0 0 0 0 0 0	33.3089	105.574	126.981	118.3238	117.612	103.7019	109.6834	63.4438	52.5864	53.6306	39.1222	33.3089	QC'd by Selleck
Cytotoxic	0.1049	108.1591	84	Complete curve; high efficacy	-6.9792	0.3	0.955	31.5875	139.7466	-1.1	0 0 0 0 0 0 0 0 0 0 0	43.3364	131.0144	114.5692	101.7563	97.1956	81.0289	79.2851	79.034	69.8399	55.065	52.7031	43.3364	QC'd by SynKinase
Cytotoxic	0.0166	112.884	83	Complete curve; high efficacy	-7.7792	2.7202	0.9889	16.1533	129.0373	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.2676	116.3272	134.3166	126.0141	55.7945	23.8385	15.9339	16.9523	14.5303	14.2658	15.8321	13.2676	QC'd by SIGMA
Cytotoxic	0.4686	94.7258	83	Complete curve; high efficacy	-6.3292	0.6	0.9557	29.0284	123.7542	-1.1	0 0 0 0 0 0 0 0 0 0 0	35.6827	133.5399	103.9822	117.9539	112.0859	105.559	83.2992	74.0842	64.5113	41.0297	41.6372	35.6827	QC'd by Selleck
Cytotoxic	0.2635	100.8755	83	Complete curve; high efficacy	-6.5792	0.9	0.8969	25.7615	126.637	-1.1	0 0 0 0 0 0 0 0 0 0 0	4.542	104.9981	131.3946	122.3505	135.6872	112.05	66.0485	57.8396	53.7976	41.5332	37.9975	4.542	QC'd by ChemAxon
Cytotoxic	0.0469	103.2658	83	Complete curve; high efficacy	-7.3292	1.4787	0.9945	24.4756	127.7413	-1.1	0 0 0 0 0 0 0 0 0 0 0	22.0142	133.8948	120.7681	119.4508	105.6156	65.7525	34.7398	31.8181	24.4769	24.1709	24.9208	22.0142	QC'd by Selleck
Cytotoxic	0.4686	92.4712	83	Complete curve; high efficacy	-6.3292	2.3332	0.972	28.9592	121.4304	-1.1	0 0 0 0 0 0 0 0 0 0 0	29.8907	112.9759	141.5986	120.5517	113.8929	115.8225	112.4976	62.8706	33.5238	28.9592	28.8711	29.8907	QC'd by Selleck
Cytotoxic	0.2348	89.2044	83	Complete curve; high efficacy	-6.6292	1.4641	0.9775	29.1453	118.3497	-1.1	0 0 0 0 0 0 0 0 0 0 0	30.577	122.3185	120.0124	103.9641	116.9025	116.6825	75.5785	53.397	29.7764	27.6303	31.594	30.577	QC'd by Selleck
Cytotoxic	2.6351	88.3639	83	Complete curve; high efficacy	-5.5792	1	0.8333	53.4354	141.7993	-1.1	0 0 0 0 0 0 0 0 0 0 0	69.1826	150.707	126.8073	140.1173	122.6532	128.5218	127.1755	136.3873	123.3444	63.4982	61.6305	69.1826	QC'd by Chemscene
Cytotoxic	1.049	94.6969	82	Complete curve; high efficacy	-5.9792	1.9282	0.9864	26.5166	121.2135	-1.1	0 0 0 0 0 0 0 0 0 0 0	22.4036	111.8163	115.5011	118.7274	126.8177	125.7155	124.4111	99.2392	53.4896	34.1597	26.654	22.4036	QC'd by BIOMOL
Cytotoxic	0.1321	81.4391	82	Complete curve; high efficacy	-6.8792	1	0.9705	13.2025	94.6416	-1.1	0 0 0 0 0 0 0 0 0 0 0	6.2699	84.6416	100.2144	88.0054	89.8294	66.8701	45.1052	25.589	27.2655	21.168	10.1269	6.2699	QC'd by Selleck
Cytotoxic	0.0833	92.8523	82	Complete curve; high efficacy	-7.0792	0.4	0.9706	12.2421	105.0944	-1.1	0 0 0 0 0 0 0 0 0 0 0	15.2318	97.3014	84.0705	87.115	64.4661	59.8416	48.8602	38.5001	40.2779	31.4269	21.9661	15.2318	QC'd by Selleck
Cytotoxic	0.0235	80.8069	82	Complete curve; high efficacy	-7.6292	0.6	0.9889	14.6909	95.4978	-1.1	0 0 0 0 0 0 0 0 0 0 0	11.7976	88.1312	84.022	66.5827	54.9265	41.2161	33.272	29.0748	23.7083	16.2035	15.8475	11.7976	QC'd by Tocris
Cytotoxic	0.0012	59.1239	82	Complete curve; partial efficacy	-8.9292	4.9549	0.8587	99.4449	158.5687	-1.2	0 0 0 0 0 0 0 0 0 0 0	103.2631	152.6148	94.4922	95.0001	94.3426	94.4109	100.4664	111.3588	107.5709	103.8685	92.1541	103.2631	QC'd by Selleck
Cytotoxic	0.4176	94.6905	82	Complete curve; high efficacy	-6.3792	2.1876	0.9861	24.3029	118.9934	-1.1	0 0 0 0 0 0 0 0 0 0 0	21.4583	113.0531	121.9635	115.8336	128.0296	109.3466	109.2746	55.2918	34.1038	26.5126	20.0235	21.4583	QC'd by Selleck

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: s-my-keats_NCIH929-m4-1

Protocol: SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Cells; 5 uL; white, solid bottom 1536-well Greiner assay plate.
2; Compounds; 23 nL; Kalypsis pin tool (Wako USA) equipped with a 1536-well pin head to transfer to the assay plates.
3; Incubation; 48 hours; 37C incubation.
4; Reagent;5uL; CellTiter Glo (Promega).
5; Detector; 425V; Luminescence; Viewlux PerkinElmer.

NOTES (numbers refer to Sequence numbers above)
1. The cell-based screening methods employed in this study were like those previously published [1]. Briefly, the corresponding myeloma cell lines were screened in 1,536-well plates with 500 cells, 5-uL per well for inhibition of cell viability (assessed by measuring ATP levels with CellTiterGlo).
2. NCATS MIPE 4.0 library of approved and investigational drugs were added using the Kalypsis pin tool. Wells treated with DMSO only for 100% viability and media only for 0% viability were used as controls.
3. The assay plates were covered and incubated for 48 hours in a 37C, 5% CO2 incubator with controlled humidity.
4. After 48 hours, CellTilter-GloTM luminescent substrate mix (Promega) reagent was added to the assay plate and plates we incubated for 5 min at room temperature.
5. Signal was measured as median relative luminescence units on a ViewLux (PerkinElmer) multiplate reader.

Reference:
[1] Heske CM, Davis MI, Baumgart JT, Wilson K, Gormally MV, Chen L, Zhang X, Ceribelli M, Duveau DY, Guha R, Ferrer M, Arnaldez FI, Ji J, Tran HL, Zhang Y, Mendoza A, Helman LJ, Thomas CJ. Matrix Screen Identifies Synergistic Combination of PARP Inhibitors and Nicotinamide Phosphoribosyltransferase (NAMPT) Inhibitors in Ewing Sarcoma. Clin Cancer Res. 2017 Dec 1;23(23):7301-7311. doi: 10.1158/1078-0432.CCR-17-1121. Epub 2017 Sep 12. PMID: 28899971; PMCID: PMC6636827.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0004033765 uM	Activity at 0.0007802858 uM	Activity at 0.00138 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.031 uM	Activity at 0.063 uM	Activity at 0.111 uM	Activity at 0.190 uM	Activity at 0.335 uM	Activity at 0.569 uM	Activity at 1.004 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 23.20 uM	Activity at 45.80 uM	Compound QC
Cytotoxic	0.1482	96.1905	85	Complete curve; high efficacy	-6.8292	3.9295	0.9924	44.5048	140.6953	-1.1	0 0 0 0 0 0 0 0 0 0 0	37.5464		136.9515		141.9942	144.5132	137.0086		139.2747		69.4708		50.2051		43.4747	41.4134	50.9304		37.5464	QC'd by JohnsHopkins
Cytotoxic	0.0129	83.5366	84	Complete curve; high efficacy	-7.8904	1.4787	0.9978	23.8147	107.3513	-1.1	0 0 0 0 0 0 0 0 0 0 0	23.9151	110.1823		102.3434	96.9951	70.7527		40.6202		28.66		25.8815		24.6553	21.8719	25.2135		23.9151		QC'd by Chemscene
Cytotoxic	0.0235	92.4647	84	Complete curve; high efficacy	-7.6292	1.9673	0.9567	23.2254	115.6902	-1.1	0 0 0 0 0 0 0 0 0 0 0	4.0573		111.7434		116.8232	109.3919	75.4472		32.9909		33.7059		30.0263		30.2649	32.1706	12.7685		4.0573	QC'd by ChemieTek
Cytotoxic	0.2881	75.8805	84	Complete curve; high efficacy	-6.5404	1.8265	0.9683	41.6685	117.5491	-1.1	0 0 0 0 0 0 0 0 0 0 0	36.3204	119.5479		107.4971	113.5971	126.3084		112.3175		118.4846		79.9745		45.9661	45.1223	48.3071		36.3204		QC'd by Selleck
Cytotoxic	0.2957	81.0096	84	Complete curve; high efficacy	-6.5292	3.1925	0.9261	40.4734	121.483	-1.1	0 0 0 0 0 0 0 0 0 0 0	11.322		115.4342		118.2478	121.3497	132.2979		117.0883		107.0927		49.9135		46.6548	51.6487	50.6374		11.322	QC'd by Prestwick Chemical; Inc.
Cytotoxic	0.2635	116.5095	84	Complete curve; high efficacy	-6.5792	0.6	0.9706	41.249	157.7585	-1.1	0 0 0 0 0 0 0 0 0 0 0	40.8193		148.2389		152.8144	145.5181	150.8832		117.9007		95.7355		82.3682		80.7695	61.7212	51.1085		40.8193	QC'd by Toronto Research
Cytotoxic	0.0526	88.208	83	Complete curve; high efficacy	-7.2792	1.2876	0.9942	23.4223	111.6302	-1.1	0 0 0 0 0 0 0 0 0 0 0	17.5003		110.0308		111.5061	103.8454	94.6012		59.3844		38.8394		30.8492		24.8325	26.4131	22.2217		17.5003	QC'd by LC Labs
Cytotoxic	0.0526	75.9024	83	Complete curve; high efficacy	-7.2792	2.0479	0.9737	21.1749	97.0774	-1.1	0 0 0 0 0 0 0 0 0 0 0	18.3476		101.8034		86.0254	99.4825	90.0803		50.3844		29.2288		30.8578		23.3748	16.2456	14.5431		18.3476	QC'd by Tocris
Cytotoxic	0.0526	79.9256	83	Complete curve; high efficacy	-7.2792	1.3723	0.9663	23.9977	103.9232	-1.1	0 0 0 0 0 0 0 0 0 0 0	17.6139		98.4232		100.1087	114.2863	77.5004		61.6508		32.0154		31.6054		25.7323	23.8408	27.9084		17.6139	QC'd by SynKinase
Cytotoxic	0.0209	90.4807	83	Complete curve; high efficacy	-7.6792	0.9	0.9775	17.1515	107.6322	-1.1	0 0 0 0 0 0 0 0 0 0 0	6.4719		96.9766		103.3615	85.5749	58.3174		41.0676		31.1754		22.0076		23.023	21.4144	19.2811		6.4719	QC'd by Selleck
Cytotoxic	0.0053	93.6423	83	Complete curve; high efficacy	-8.2792	1	0.9697	14.5291	108.1714	-1.1	0 0 0 0 0 0 0 0 0 0 0	8.1496		99.2849		81.9982	49.1336	31.0686		31.2874		22.5896		21.2096		13.4352	11.2475	10.2585		8.1496	QC'd by SynKinase
Cytotoxic	0.0148	94.6905	83	Complete curve; high efficacy	-7.8292	1.1705	0.982	17.423	112.1135	-1.1	0 0 0 0 0 0 0 0 0 0 0	12.0947		103.9614		109.0536	82.8529	55.0007		27.8871		30.3566		24.6009		18.1235	14.688	13.7931		12.0947	QC'd by SynKinase
Cytotoxic	0.0935	96.6424	83	Complete curve; high efficacy	-7.0292	1.6604	0.9922	24.5734	121.2158	-1.1	0 0 0 0 0 0 0 0 0 0 0	25.6091		121.7166		119.6038	122.5533	110.0231		90.718		41.6609		37.9316		22.3882	22.6779	22.4003		25.6091	QC'd by Selleck
Cytotoxic	0.0469	82.9678	83	Complete curve; high efficacy	-7.3292	4.9549	0.9179	22.6763	105.644	-1.1	0 0 0 0 0 0 0 0 0 0 0	2.6388		101.9106		107.1814	103.9277	109.2884		34.5811		38.9659		38.5481		33.3514	23.3035	2.6195		2.6388	QC'd by NCI
Cytotoxic	0.0296	105.7871	83	Complete curve; high efficacy	-7.5292	0.5	0.8834	22.0136	127.8007	-1.1	0 0 0 0 0 0 0 0 0 0 0	4.7056		117.0952		117.3948	102.7791	58.6408		55.6178		51.2518		52.8649		46.0625	39.7928	25.4459		4.7056	QC'd by Selleck
Cytotoxic	0.0209	126.3344	83	Complete curve; high efficacy	-7.6792	0.8	0.989	17.1119	143.4463	-1.1	0 0 0 0 0 0 0 0 0 0 0	16.0678		134.7593		122.167	111.5868	76.2473		54.6662		37.3452		23.489		31.1023	10.6587	18.9539		16.0678	QC'd by Tocris
Cytotoxic	0.0074	100.2703	83	Complete curve; high efficacy	-8.1292	2.0479	0.9936	16.8213	117.0916	-1.1	0 0 0 0 0 0 0 0 0 0 0	23.4575		117.6101		105.1974	73.0401	25.8505		13.918		14.8472		15.0411		16.0162	16.5042	18.3596		23.4575	QC'd by Selleck
Cytotoxic	0.0235	108.8889	82	Complete curve; high efficacy	-7.6292	0.7	0.994	11.7255	120.6144	-1.1	0 0 0 0 0 0 0 0 0 0 0	13.4791		114.5312		97.3221	86.1436	74.135		46.9964		29.7854		23.381		15.473	13.1449	13.4733		13.4791	QC'd by BIOMOL
Cytotoxic	0.0235	110.596	82	Complete curve; high efficacy	-7.6292	1.6266	0.9764	12.0566	122.6526	-1.1	0 0 0 0 0 0 0 0 0 0 0	12.2889		128.4612		120.2462	94.575	86.249		20.7415		16.1119		13.6858		12.9514	13.591	13.5681		12.2889	QC'd by FLUKA
Cytotoxic	0.0418	84.2481	82	Complete curve; high efficacy	-7.3792	0.8	0.9425	13.6326	97.8807	-1.1	0 0 0 0 0 0 0 0 0 0 0	6.9077		82.5934		102.655	86.9085	64		41.114		32.793		28.1192		27.8185	19.7373	7.4804		6.9077	QC'd by Otava

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: ovca-p5-p6-adhesion

Protocol: PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Cells; 4 uL; primary human omental fibroblast, black, clear bottom, low base, 1536-well Aurora assay plate.
2; Incubation; 48 hr; 37C.
3; Cells; 3 uL; 1,200 SKOV3ip1-GFP cells.
4; Compounds; 23nL; acoustic dispenser.
5; Incubation; 2 hr; room temperature.
6; Incubation; 16 hr; 37C.
7; Wash; 5 uL; 1x PBS.
8; Fixing; 5 uL; 4% paraformaldehyde (PFA).
9; Incubation; 15 min; room temperature
10; Wash, 5 uL; 1x PBS.
11; Detection; Fluorescence, excitation filter 488 nm, emission filter 509 nm.

NOTES (numbers refer to Sequence numbers above)
1. For the 1,536-well format, 40 primary human omental fibroblasts and 400 mesothelial cells were seeded with 0.02 mug fibronectin and 0.02 mug collagen type I in 4 muL of growth media (2.3 mm2; Supplementary Fig. S1A).
2. Assay plates were incubated for 48 hours at 37 C.
3. After incubation, 1,200 SKOV3ip1-GFP were seeded in 3 muL of serum-free media (growth media minus FBS) on top of primary human omental cells.
4. Compounds or controls were added to each well immediately after the addition of the cancer cells. Compounds were screened in four doses (0.36-46 mumol/L), and the plates contained the positive control (Tomatine) in eight doses (0.035-75 mumol/L) and DMSO (equal volume controls)
5 - 6. The plates were incubated at room temperature for 2 hours and then at 37 degrees C for 16 hours.
7 - 10. Following incubation, the media were aspirated and each well washed with PBS (5 muL) and then fixed with 4% paraformaldehyde (PFA; 5 muL). After 15 minutes, the PFA solution was aspirated, PBS (5 muL) was added.
11. The number of GFP-labeled cells analyzed using a fluorescent cytometer TTP LabTech Acumen eX3 using 488 nm excitation filter and 509 nm emission filter. Data was normalized to the DMSO treated for negative and Tomatine treated wells for positive control.

REFERENCES:
Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.

Yasgar A, Shinn P, Jadhav A, Auld DS, Michael S, Zheng W, Austin CP, Inglese J and Simeonov A, Compound Management for Quantitative High-Throughput Screening. J. Assoc. Lab. Auto., 2008, 13: 79-89. doi: 10.1016/j.jala.2007.12.004.

Comment: Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.347 uM	Activity at 1.717 uM	Activity at 15.13 uM	Activity at 45.80 uM	Compound QC
Inactive	-4.4	4.9549	0.7	-26.5489	-2.5	4	0 0 0 0	-18.7908	-9.9553	1.4556	1.5083	-18.7908	QC'd by Sytravon
Inactive	-6.3	4.9549	0.8372	0.7335	13	4	0 0 0 0	3.8783	11.0087	0	-1.4721	3.8783	QC'd by Sytravon
Inactive				0	0	4		0	0	-7.0767	0	0	QC'd by Sytravon
Inactive	-6.3	4.9549	0.4226	2.5	-6.0532	4	0 0 0 1	-1.1886	-4.6277	7.6987	-2.282	-1.1886	QC'd by Sytravon
Inactive	-4.85	4.095	0.9177	-14.9072	3	4	0 0 0 0	-14.0893	5.8884	0	0	-14.0893	QC'd by Sytravon
Inactive	-4.45	4.9549	0.9565	7	-5.2106	4	0 0 0 0	4.4674	-6.4255	-3.9724	-5.7764	4.4674	QC'd by Sytravon
Inactive				0	0	4		5.1862	-0.5632	8.2671	9.2494	5.1862	QC'd by Sytravon
Inactive	-6.3	4.9549	0.6755	-15.5767	3.5	4	0 0 0 1	0	0	-21.7306	-9.3152	0	QC'd by Sytravon
Inactive	-4.45	4.9549	0.6676	-12.8912	3	4	0 0 0 0	-9.4927	0	0	9.4652	-9.4927	QC'd by Sytravon
Inactive	-6.3	4.9549	0.3745	-10.5729	14	4	0 0 0 1	4.1396	10.0525	-25.8941	4.7866	4.1396	QC'd by Sytravon
Inactive				0	0	4		0	2.6711	2.7533	3.7028	0	QC'd by Sytravon
Inactive				0	0	4		-3.6287	-7.1208	-7.4233	1.4494	-3.6287	QC'd by Sytravon
Inactive	-5.35	4.9549	0.7286	10.5	-0.4715	4	0 0 0 0	8.002	3.2258	-4.5596	13.1472	8.002	QC'd by Sytravon
Inactive	-5.75	2.3332	0.9993	-13.3247	15.5	4	0 0 0 1	14.8748	14.9002	0	-12.7706	14.8748	QC'd by Sytravon
Inactive	-5.4	4.9549	0.7927	9	-1.1062	4	0 0 0 0	5.9401	0.6656	-3.0052	11.9289	5.9401	QC'd by Sytravon
Inactive				0	0	4		2.6019	0	0	0	2.6019	QC'd by Sytravon
Inactive				0	0	4		3.4483	-2.3916	-0.3049	2.6987	3.4483	QC'd by Sytravon
Inactive				0	0	4		0	-0.5979	3.0488	2.099	0	QC'd by Sytravon
Inactive				0	0	4		4.3887	9.716	11.4329	13.4933	4.3887	QC'd by Sytravon
Inactive				0	0	4		0	0	-6.893	0	0	QC'd by Sytravon

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: OBG420

Protocol: Assay Protocol Summary:

1,000 cells in 4 uL of media were dispensed into white, solid bottom 1536-well plates using a Multidrop Combi (Thermo Scientific). The Assay plates were incubated for 16 hours at 37 C with 5% CO2 in assay plates, followed by the addition of 23 nL of DMSO or drug dissolved in DMSO. Each compound was assayed in five concentrations (0.092, 0.46, 2.3, 11.5, and 57.5 uM), using the automated Wako 1536 Pin Tool workstation and incubated at 37 C with 5% CO2 48 hours. 4 uL of ATPlite, the ATP monitoring reagent, was then added to the each well of the assay plates using the Multidrop Combi reagent dispenser followed by incubation for 15 minutes at room temperature. The resulting luminescence was measured using the ViewLux plate reader.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, cytotoxic compounds are considered active and show up as apparent inhibitors, which are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.051 uM	Activity at 0.256 uM	Activity at 1.283 uM	Activity at 6.551 uM	Activity at 25.26 uM	Activity at 38.52 uM	Panel ID	Panel Name
Inactive	0.0891	20.4377	-7.05	4.9549	0.5243	16	-4.4377	4	0 0 0 0 0	13.1195	-1.6147	23.0221	4.9232	22.4364		13.1195	3	PA-1
Inactive	0.5012	19.512	-6.3	4.5045	0.9837	2.5	-17.012	4	0 0 0 0 0	4.6148	-17.0933	-15.139	2.0203	0.9631		4.6148	4	SKOV3
Inactive	0.0891	10.1784	-7.05	4.9549	0.4664	-7.6784	2.5	4	0 0 0 0 0	-7.2247	0.9983	-11.3986	-10.48	-0.961		-7.2247	5	C33A
Inactive		0				0	0	4		6.8018	-1.7943	7.9288	7.7169	7.1557		6.8018	6	JEG-3
Inactive	0.631	5.8754	-6.2	4.9549	0.6533	5	-0.8754	4	0 0 0 0 0	4.9978	0.7404	-1.9795	8.0951	2.3607		4.9978	7	Es-2
Inactive		0				0	0	4		-1.5659	2.9339	-4.8958	-4.7951	1.5969		-1.5659	8	Hek293T
Inactive	0.0891	9.995	-7.05	4.9549	0.3786	-7.495	2.5	4	0 0 0 0 0	-5.4128	1.1477	-11.5205	-0.3743	-12.9125		-5.4128	9	Tov112D
Inactive		0				0	0	4		-3.2957	3.8308	1.4062	-4.436	-2.7163		-3.2957	10	Tov-21-G
Inactive	0.7079	14.6604	-6.15	4.9549	0.9994	11.5	-3.1604	4	0 0 0 0 1	1.8313	-3.0503	-3.0355	11.1111	11.2024		1.8313	11	OV90
Inactive	2.5119	11.0392	-5.6	1.6259	0.9918	4.5	-6.5392	4	0 0 0 0 0	4.3244	-5.7563	-6.6993	-3.0441	3.0217		4.3244	12	CASKI
Inactive		0				0	0	4		4.0002	9.2609	1.7307	16.1689	8.2706	4.0002		1	CAOV3
Inactive	0.1	12.4224	-7	1.6436	0.8881	-1.9224	10.5	4	0 0 0 0 0	-4.5186	7.7607	0.4819	-0.6217	-0.7957	-4.5186		2	HeLa
Inactive		0				0	0	4		9.027	13.2513	1.7412	13.5275	17.6857	9.027		3	PA-1
Inactive	0.3162	18	-6.5	4.4495	0.9637	7	25	4	0 0 0 0 1	19.6871	25.2034	21.5131	5.0173	9.4271	19.6871		4	SKOV3
Inactive		0				0	0	4		0.3369	0.4452	-0.9125	5.7292	4.44	0.3369		5	C33A
Inactive	0.0631	10.5	-7.2	4.9549	0.8451	2	12.5	4	0 0 0 0 0	1.0879	10.8386	0.1902	2.4619	4.6395	1.0879		6	JEG-3
Inactive	0.5012	9.5598	-6.3	4.9549	0.9517	0	-9.5598	4	0 0 0 0 0	-0.0179	-8.4158	-10.4665	0.9667	-1.2439	-0.0179		7	Es-2
Inactive	0.0631	14.8119	-7.2	4.9549	0.534	-5.8119	9	4	0 0 0 0 1	0.2814	6.5861	-12.7599	1.4268	-6.0897	0.2814		8	Hek293T
Inactive	8.9125	8.541	-5.05	4.045	0.614	8	-0.541	4	0 0 0 0 0	7.7519	3.7595	-4.2009	-0.5734	0.6635	7.7519		9	Tov112D
Inactive		0				0	0	4		1.0625	-0.4666	0.2533	-1.2691	-7.1333	1.0625		10	Tov-21-G

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：23209 靶标：N/A

External ID: UIHTS20180925

Protocol: Assay overview:
The purpose of this assay is to identify test compounds that differentially kill either epithelial cells or mesenchymal cells, critical components of EMT. The PC-3E+ and TEM4-18 cell lines, characterized as epithelial cells and mesenchymal cells respectively, were established in Henry Lab (Ref 1). For potential discriminative modulators of EMT, the two cells lines were labeled with GFP and mCherry respectively, and co-cultured together to eliminate those hits that non-discriminatingly kill both epithelial cells and mesenchymal cells by cytotoxicity irrelevant to the EMT properties.
Protocol for the EMT project:
The primary screening data were generated as described in HTS assay protocol table (Ref 2).

Table 1: HTS assay protocol table
Step Parameter Value Description
1. Plate cells 200 uL By MultiFlo. PC3E GFP 2,000 cells/ well and TEM418 mCherry 2,000 cells/well (1:1). Overnight incubation
2. Remove media Flip the plate
3. Add fresh media 150 uL By MultiFlo
4. Controls 200 uL C01-H01, C12 -H12, Hygromycin dose response from H to C were positive control. Wells A01, B01, A12 and B12 were negative control
5. Library 50 uL MSSP library 1 uM final from middle plate in full media
6. Incubation 72 hrs 37 C and 5% CO2
7. Assay readout GFP and mCherry channel imaging Perkin Elmer Operetta high content imaging system, with Harmony image analysis software.
8. Image analysis Green cells and Read cells counting Normalized to the average cell number of well B1 and B12 (no inhibition of cell viability) controls on each plate to get relative cell viability for each well.
9. Hit selection 11 hits The hit criteria for preferential cell killing are compounds that Redcells_Normalized is lower or equal 0.41, GreenCells_Normalized is higher or equal
0.55, RedCells/GreenCells_Normalized ratio is lower or equal 0.65, and Non-fluorescent by itself for Red cell killing OR Greencells_Normalized is
lower or equal 0.41, RedCells_Normalized is higher or equal 0.46, RedCells/GreenCells_Normalized ratio is higher or equal 1.8 and Non-fluorescent
by itself for Green cell killing.

The primary screening data (imaging data) were translated into Green or Red cell numbers in each well in the data file.

Comment: Preferential killing compounds are considered as active hits (score of 100) when meeting one of two groups of criteria:

1. Compounds that Redcells_Normalized is lower or equal 0.41, GreenCells_Normalized is higher or equal 0.55, RedCells/GreenCells_Normalized ratio is lower or equal 0.65, and Non-fluorescent by itself for Red cell killing.

OR

2. Greencells_Normalized is lower or equal 0.41, RedCells_Normalized is higher or equal 0.46, RedCells/GreenCells_Normalized ratio is higher or equal 1.8 and Non-fluorescent by itself for Green cell killing.

No. of GreenCells	No. of RedCells	GreenCells_Normalized	RedCells_Normalized	RedCells/GreenCells_Normalized
1789	1180	0.88	1.08	1.22
1961	1081	0.97	0.99	1.02
1876	1291	0.93	1.18	1.27
2244	1094	1.11	1	0.9
2275	1210	1.12	1.11	0.98
1995	1398	0.98	1.28	1.3
2123	1293	1.05	1.18	1.13
2281	1227	1.13	1.12	1
1964	1090	0.97	1	1.03
2110	1295	1.04	1.18	1.14
2342	1361	1.16	1.24	1.08
2014	1316	0.99	1.2	1.21
2021	1270	1	1.16	1.16
2160	1287	1.07	1.18	1.1
2022	1197	1	1.09	1.1
1798	1082	0.89	0.99	1.11
1938	1199	1.08	1.06	0.98
2000	1260	1.12	1.11	0.99
1971	1201	1.1	1.06	0.96
2100	1130	1.17	1	0.85

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303805

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4303835
ChEMBL Target Name: SARS-CoV-2
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	-11.52	%	Outside typical range
Inhibition	=	5.09	%
Inhibition	=	-1.71	%
Inhibition	=	3.69	%
Inhibition	=	22.47	%
Inhibition	=	8.51	%
Inhibition	=	-6.86	%
Inhibition	=	-6.18	%
Inhibition	=	-2.07	%
Inhibition	=	3.91	%
Inhibition	=	-5.9	%
Inhibition	=	-2.45	%
Inhibition	=	-5.55	%
Inhibition	=	6.31	%
Inhibition	=	-1.08	%
Inhibition	=	12.7	%
Inhibition	=	0.37	%
Inhibition	=	8.88	%
Inhibition	=	11.63	%
Inhibition	=	-1.96	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Replicase polyprotein 1ab

External ID: CHEMBL4495582

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4523582
ChEMBL Target Name: Replicase polyprotein 1ab
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	13.77	%
Inhibition	=	2.35	%
Inhibition	=	21.17	%
Inhibition	=	18.36	%
Inhibition	=	5.381	%
Inhibition	=	18.17	%
Inhibition	=	10.15	%
Inhibition	=	29.56	%
Inhibition	=	18.27	%
Inhibition	=	11.42	%
Inhibition	=	15.4	%
Inhibition	=	7.437	%
Inhibition	=	-3.216	%
Inhibition	=	18	%
Inhibition	=	1.021	%
Inhibition	=	16.4	%
Inhibition	=	2.544	%
Inhibition	=	19.11	%
Inhibition	=	26.15	%
Inhibition	=	5.133	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: APP-Toga-CHIKV-nsp2-p

Protocol: PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Control / Compound; 20 nL; Echo 655 acoustic dispenser, Greiner 1536-well solid bottom black plate.
2; Enzyme; 4 uL; BioRAPTR FRD liquid dispenser (Beckman Coulter).
3; Incubation; 15 min; room temperature.
4; Reagent; 4 uL; 2.5 uM Peptide 2 substrate.
5; Incubation; 1 hr; room temperature.
6; Detection; Fluorescence; WiewLux microplate reader (PerkinElmer), 525 nm excitation, 598/25 nm emission.

NOTES (numbers refer to sequence numbers above).
1. Briefly, 20 nL DMSO, positive control ZnAc (20nM final concentration), and test compounds were transferred into a 1,536-well solid bottom black plate (789176-F, Greiner One) via Echo 655 acoustic dispenser (Beckman Coulter). For primary screens, compounds were tested at 7 concentrations, 1:3 dilution points ranging from 25 uM to 34 nM. Follow-up confirmatory screens were carried out at 11 concentrations, 1:3 dilution points from 25 uM to 0.42 nM.
2. Four uL nsP2pro enzyme mix (150 nM final concentration) in 10 mM Tris-HCl pH 8.0 with 0.01% Tween 20 assay buffer was dispensed into the plate using a BioRAPTR FRD liquid dispenser (Beckman Coulter).
3. The plate was incubated at room temperature (protected from light) for 15 min
4. Four microliter of peptide 2 substrate (2.5 uM final concentration) in assay buffer was added to the plate.
5. After 1 hour, plates were immediately read on a ViewLux high-throughput CCD imager (Exposure = 10 sec, Gain = High, Speed = Slow, Binning = 2X). The above assay was also incorporated in the NCATS HTS facility41, which allowed for robotic liquid and compound dispensing, microplate handling, and fluorescence reading..

REFERENCE:
Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

Phenotype	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0001439601 uM	Activity at 0.0003895389 uM	Activity at 0.00154 uM	Activity at 0.00290 uM	Activity at 0.00833 uM	Activity at 0.041 uM	Activity at 0.095 uM	Activity at 0.199 uM	Activity at 0.321 uM	Activity at 0.689 uM	Activity at 1.028 uM	Activity at 2.684 uM	Activity at 5.101 uM	Activity at 10.05 uM	Activity at 24.85 uM	Compound QC
Inactive				0	0	4		58.4116	43.5916	25.8843	33.4207	9.1109	21.6395	45.6886	10.8911		28.3955	31.3127		38.9914		41.6558	58.4116	QC'd by Sytravon
Inactive				0	0	4		-12.6805						-10.7548		-9.5107			-10.6418		-15.9997		-12.6805	QC'd by Sytravon
Inactive				0	0	4		-7.1462						-9.2235		-11.8601			-6.118		-12.2196		-7.1462	QC'd by Sytravon
Inactive	-4.75	4.9549	0.6661	-22.0013	-2	4	0 0 0 0 0	-18.751						-10.987		-0.9935			2.356		1.2583		-18.751	QC'd by Sytravon
Inactive				0	0	4		-11.1249						-10.2692		-11.5229			-11.032		-13.325		-11.1249	QC'd by Sytravon
Inactive	-4.8	1.8851	0.5555	-23.9168	-5.4088	4	0 0 0 0 0	-18.264						-13.0121		-2.8407			-6.6548		-7.1687		-18.264	QC'd by Sytravon
Inactive	-6.35	4.9549	0.9083	-3.1815	-14.9283	4	0 0 0 0 1	-10.2909						-13.1276		-17.0236			-1.4012		-4.6174		-10.2909	QC'd by Sytravon
Inactive	-5.95	0.4	0.9812	-20.7272	-0.9942	4	0 0 0 0 0	-16.0227						-4.9952		-8.1266			-9.7286		-14.3153		-16.0227	QC'd by Sytravon
Inactive	-6.5	4.9549	0.6409	-9.2158	-16.6011	4	0 0 0 0 1	-12.7654						-16.3342		-16.1896			-6.0131		-13.084		-12.7654	QC'd by Sytravon
Inactive				0	0	4		1.975						2.6103		3.4198			-3.4748		1.7624		1.975	QC'd by Sytravon
Inactive				0	0	4		-8.2223						-0.1456		-4.3339			-1.582		-3.6253		-8.2223	QC'd by Sytravon
Inactive	-7.25	4.9549	0.602	-10.0715	2	4	0 0 0 0 0	-12.6011						0.2325		-14.2262			-4.5441		-8.7364		-12.6011	QC'd by Sytravon
Inactive	-4.75	4.5045	0.9809	-24.6554	-10.8442	4	0 0 0 0 0	-22.2129						-9.8702		-10.3098			-11.7375		-10.6121		-22.2129	QC'd by Sytravon
Inactive	-4.75	4.9549	0.8409	-13.5514	2	4	0 0 0 0 0	-11.2928						-1.9276		4.6106			1.3336		4.0275		-11.2928	QC'd by Sytravon
Inactive	-5.2	0.5	0.9077	-28.8252	-9.4452	4	0 0 0 0 0	-23.1876						-10.7877		-12.0613			-16.7104		-16.3414		-23.1876	QC'd by Sytravon
Inactive				0	0	4		-18.3436						-16.2788		-21.7212			-19.8613		-16.6894		-18.3436	QC'd by Sytravon
Inactive				0	0	4		-5.4025						-9.518		-0.1694			0.2848		-4.8162		-5.4025	QC'd by Sytravon
Inactive				0	0	4		-23.1229						-14.0834		-13.5556			-16.7644		-18.8145		-23.1229	QC'd by Sytravon
Inactive	-4.95	3.2975	0.9426	-35.5663	-15.2262	4	0 0 0 0 0	-34.2687						-12.6885		-18.3414			-14.0693		-16.4909		-34.2687	QC'd by Sytravon
Inactive	-4.75	4.9549	0.7952	-15.6253	-4.8932	4	0 0 0 0 0	-13.8544						-4.3645		-8.5252			-3.661		-3.9903		-13.8544	QC'd by Sytravon

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: BPDCN-GEN22

Protocol: A total of 500 exponentially growing Gen2.2 cells were seeded per well in 5 uL of media (RPMI + Glutamine, without phenol red plus10% FBS and 1X Pen/Strep) into 1536-well solid white high base tissue culture treated Greiner One Bio Plates (789173-F), using a multidrop combi dispenser and a small sterile cassette. Compounds and controls totaling 23nL per well (negative control DMSO and positive control 9.2 uM Bortezomib-final) were immediately added to the plates using a 1536 head pin tool from Kalypsys. The plates were then covered with stainless steel gasket lids from Kalypsys and incubated for 48 hours at 37C under 95% relative humidity with 5% CO2. After 48 hours, the plates were removed and allowed to reach room temperature before 3 uL of Cell Titer Glo reagent (Promega) were added using an Aurora Flying Reagent Dispenser Bioraptor. The plates were then spun at 1000 rpms to remove bubbles and incubated for 15 minutes at room temperature before reading on a ViewLux using a luminescent filter with a 10 second exposure. The relative luciferase units were used to calculated percent activity using DMSO as 100% and Bortezomib as 0%.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Activator	9.3495	37.1145	Partial curve; high efficacy; poor fit	-5.0292	4.5045	0.3394	139.866	102.7515	2.3	0 0 0 0 0 0 0 1 0 0 1	88.0524	128.0096	112.7233	88.6255	79.2461	88.4591	116.5125	107.4342	40.612	105.1422	136.3749	88.0524	QC'd by BIOMOL
Activator									5		142.8394	114.1417	111.508	167.841	110.3078	162.3881	116.8787	143.5866	138.3617	142.2804	96.0848	142.8394	QC'd by BIOMOL
Activator	0.0066	105.2593	Complete curve; high efficacy; poor fit	-8.1792	0.7	0.8893	112.3492	217.6086	1.3	0 0 1 0 0 0 0 0 0 0 1	149.7744	206.0416	175.7962	99.9709	145.4635	125.3281	120.2334	135.1946	115.4803	122.2618	90.372	149.7744	QC'd by BIOMOL
Activator									5		29.4231	126.3953	81.165	86.1405	110.3352	124.4199	134.8609	111.8128	89.3843	231.3882	107.4383	29.4231	QC'd by BIOMOL
Activator									5		143.6153	87.7329	109.6233	117.133	130.2435	108.0073	71.945	131.4159	458.2894	127.4181	102.4514	143.6153	QC'd by BIOMOL
Activator	20.931	115.7607	Partial curve; high efficacy; poor fit	-4.6792	4.5045	0.6728	52.682	168.4428	2.3	0 0 0 0 0 0 0 0 1 0 0	57.3383	156.9875	210.0745	196.4426	169.3007	145.4793	168.5143	122.6219	177.1228	240.8839	147.1926	57.3383	QC'd by BIOMOL
Inactive				-4.8792	3.5117	0.7454	3.7363	121.3761	4	1 0 0 0 0 0 0 0 0 0 0	4.9959	69.8483	72.4018	110.8591	122.5541	161.1408	130.7083	144.5237	100.537	122.3534	47.4563	4.9959	QC'd by BIOMOL
Activator	11.7704	120.3803	Partial curve; high efficacy; poor fit	-4.9292	4.9549	0.6857	256.5786	136.1982	2.3	0 0 0 0 0 0 0 0 0 0 1	129.6573	124.8033	153.6337	147.2807	166.633	130.3024	101.8421	144.7083	155.0295	116.7688	231.6699	129.6573	QC'd by BIOMOL
Activator									5		123.0403	128.8699	210.7699	190.2566	146.8479	215.4495	109.2714	124.0291	164.0907	204.8081	137.4596	123.0403	QC'd by BIOMOL
Activator	3.7221	32.6568	Complete curve; high efficacy; poor fit	-5.4292	4.9549	0.4276	89.2254	121.8822	1.3	0 1 0 0 0 0 0 0 0 0 0	100.4672	87.1822	158.1858	123.8552	104.2031	121.5711	143.849	137.3495	134.3819	92.8337	79.7182	100.4672	QC'd by BIOMOL
Activator	1.4818	129.4082	Complete curve; high efficacy; poor fit	-5.8292	0.9	0.78	36.537	165.9452	1.3	0 0 1 0 0 0 0 0 0 0 0	42.5687	179.6537	123.5264	118.8734	141.6283	179.6193	162.4189	95.5446	129.6678	48.1471	54.8755	42.5687	QC'd by BIOMOL
Activator	0.0662	23.8999	Complete curve; high efficacy; poor fit	-7.1792	4.9549	0.3972	157.0608	133.1609	1.3	0 0 0 0 1 0 0 0 0 0 0	156.4182	131.6383	146.4008	133.9209	120.0163	196.9193	161.7274	189.7061	147.8016	155.1127	132.5334	156.4182	QC'd by BIOMOL
Activator	1.6626	39.682	Complete curve; high efficacy; poor fit	-5.7792	4.9549	0.6393	68.8456	108.5275	1.3	0 0 0 0 0 0 0 0 1 0 0	58.2968	104.9015	85.3011	114.5667	123.321	105.3304	99.8094	125.7757	85.4017	139.4605	80.254	58.2968	QC'd by BIOMOL
Activator	7.4266	132.8913	Complete curve; high efficacy; poor fit	-5.1292	1.9673	0.5196	45.9316	178.823	1.3	0 0 0 0 0 0 1 0 0 0 0	46.3684	155.3315	110.8327	150.523	132.3744	223.2312	259.9272	370.7888	225.3172	120.4312	80.8278	46.3684	QC'd by BIOMOL
Activator	26.3506	64.9742	Partial curve; high efficacy; poor fit	-4.5792	4.5045	0.7787	65.5932	130.5675	2.3	0 0 0 0 0 0 0 1 0 0 0	70.9665	137.7579	130.009	140.9582	142.8709	108.0684	128.1229	122.7238	83.1025	134.1418	125.1981	70.9665	QC'd by BIOMOL
Activator	0.0662	42.9607	Complete curve; high efficacy; poor fit	-7.1792	4.9549	0.3774	171.918	128.9573	1.3	0 0 0 0 1 0 0 0 0 0 0	186.2327	131.3763	114.3898	169.2145	100.0259	417.4076	185.7832	137.3011	196.8317	196.7498	128.9228	186.2327	QC'd by BIOMOL
Activator	20.931	357.0759	Partial curve; high efficacy	-4.6792	1.6266	0.9443	496.1622	139.0863	2.1	0 0 0 0 0 0 0 0 0 0 0	450.0879	120.9857	123.3915	150.1624	127.9468	154.6912	129.5912	127.2593	186.5804	191.2598	245.2113	450.0879	QC'd by BIOMOL
Inactive				-5.5292	3.1925	0.6838	22.4254	105.7286	4	0 0 0 0 0 1 0 0 0 0 0	26.5078	99.369	74.6534	92.2028	101.9959	99.5674	165.511	173.0397	87.2348	39.9146	14.0508	26.5078	QC'd by BIOMOL
Activator	4.6859	57.8133	Complete curve; high efficacy; poor fit	-5.3292	4.9549	0.7192	154.7956	96.9823	1.3	0 0 0 1 0 0 0 0 0 0 0	156.3746	97.7645	116.0346	97.6905	140.5417	97.0357	110.7006	102.9928	57.4166	132.01	153.4092	156.3746	QC'd by BIOMOL
Activator	23.485	41.3394	Partial curve; high efficacy; poor fit	-4.6292	1	0.5264	88.6415	129.9809	2.3	0 1 0 0 0 0 0 0 0 0 0	97.9229	133.6208	96.1141	131.6403	139.2531	128.2736	113.9247	123.5101	139.3218	112.8157	122.8129	97.9229	QC'd by BIOMOL

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: BPDCN-CAL1

Protocol: A total of 500 exponentially growing Cal-1 cells were seeded per well in 5 uL of media (RPMI + Glutamine, without phenol red plus10% FBS and 1X Pen/Strep) into 1536-well solid white high base tissue culture treated Greiner One Bio Plates (789173-F), using a multidrop combi dispenser and a small sterile cassette. Compounds and controls totaling 23nL per well (negative control DMSO and positive control 9.2 uM Bortezomib-final) were immediately added to the plates using a 1536 head pin tool from Kalypsys. The plates were then covered with stainless steel gasket lids from Kalypsys and incubated for 48 hours at 37C under 95% relative humidity with 5% CO2. After 48 hours, the plates were removed and allowed to reach room temperature before 3 uL of Cell Titer Glo reagent (Promega) were added using an Aurora Flying Reagent Dispenser Bioraptor. The plates were then spun at 1000 rpms to remove bubbles and incubated for 15 minutes at room temperature before reading on a ViewLux using a luminescent filter with a 10 second exposure. The relative luciferase units were used to calculated percent activity using DMSO as 100% and Bortezomib as 0%.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Activator									5		96.9812	124.7788	111.8627	99.1911	109.8132	115.8543	122.7029	124.9787	11.9636	106.6618	115.32	96.9812	QC'd by BIOMOL
Activator	5.8992	18.5523	Partial curve; high efficacy; poor fit	-5.2292	1.5936	0.4036	98.2719	116.8242	2.3	0 0 0 0 0 0 0 0 0 0 1	112.1416	116.3242	116.0395	124.1925	105.021	117.4347	113.456	126.6776	109.8792	109.999	101.2806	112.1416	QC'd by BIOMOL
Activator	0.0053	14	Complete curve; high efficacy; poor fit	-8.2792	1.01	0.4672	116.3066	102.3066	1.3	0 0 0 0 0 0 0 0 0 0 0	115.6225	103.8066	106.9288	110.734	112.8603	113.7842	118.7801	117.453	127.3511	110.7768	108.9356	115.6225	QC'd by BIOMOL
Inactive				-4.7792	2.7202	0.9256	7.4047	112.2611	4	0 0 0 0 0 0 0 0 0 0 0	11.7612	91.0017	111.0572	112.5676	117.0089	126.6768	110.9798	121.4511	106.8272	107.2462	67.7802	11.7612	QC'd by BIOMOL
Activator									5		113.2428	112.6901	103.509	103.9003	102.6066	116.1617	101.937	105.5529	69.0952	107.2108	101.4004	113.2428	QC'd by BIOMOL
Inactive				-4.7792	3.132	0.9526	8.0992	113.0586	4	0 0 0 0 0 0 0 0 0 0 0	3.8949	109.004	119.742	107.3798	101.7335	102.3462	118.5813	117.9993	118.1915	117.6295	71.8786	3.8949	QC'd by BIOMOL
Inactive				-4.8792	1.7529	0.9755	-3.302	111.2729	4	0 0 0 0 0 0 0 0 0 0 0	9.2164	111.826	113.9215	114.6486	108.2664	119.8515	109.8219	108.5622	95.889	98.5807	43.5668	9.2164	QC'd by BIOMOL
Activator	16.6261	24.8763	Partial curve; high efficacy; poor fit	-4.7792	1.6924	0.3474	92.6528	117.529	2.3	0 0 0 0 0 0 0 0 0 0 0	95.2635	108.3173	105.9493	113.7331	109.0795	117.0458	137.3809	129.6073	122.6355	108.5839	108.1314	95.2635	QC'd by BIOMOL
Activator									5		112.755	117.1575	116.8914	112.2579	112.3712	121.4293	115.3043	115.3089	107.1441	121.4021	110.4386	112.755	QC'd by BIOMOL
Inactive				-4.7792	2.1876	0.9885	10.0687	113.7476	4	0 0 0 0 0 0 0 0 0 0 0	17.4423	109.6122	112.2788	114.0082	120.8283	115.6809	111.1114	117.7232	111.2532	104.4167	66.1423	17.4423	QC'd by BIOMOL
Inactive				-5.5292	4.5045	0.983	17.5135	117.5997	4	0 0 0 0 0 0 0 0 0 0 0	12.8583	129.2377	109.7349	118.9217	115.1912	116.2997	113.6696	110.2515	109.5472	23.6461	24.0475	12.8583	QC'd by BIOMOL
Activator	18.6548	46.1917	Partial curve; high efficacy; poor fit	-4.7292	4.5045	0.8247	65.8443	112.0361	2.3	0 0 0 0 0 0 0 0 0 0 0	66.8775	99.5341	112.8886	111.9402	121.8966	115.7352	104.7994	116.4969	106.3102	117.5636	97.7297	66.8775	QC'd by BIOMOL
Activator	23.485	62.9557	Partial curve; high efficacy; poor fit	-4.6292	4.095	0.8722	43.341	106.2967	2.3	0 0 0 0 0 0 0 0 0 0 0	48.3003	107.43	119.6331	100.9738	99.0434	113.2845	112.3172	103.1487	97.5313	103.1683	98.0579	48.3003	QC'd by BIOMOL
Inactive				-6.1792	0.9	0.9914	13.9467	122.2757	4	0 0 0 0 0 0 0 0 0 0 0	16.0493	121.1837	125.2456	121.294	112.6383	110.2161	103.736	66.186	43.9935	33.7622	19.0904	16.0493	QC'd by BIOMOL
Inactive				-4.7292	2.7202	0.9798	10.0162	112.8615	4	0 0 0 0 0 0 0 0 0 0 0	12.0535	113.9203	107.621	117.2056	105.2005	113.2177	112.1472	115.6483	117.9416	106.7652	77.548	12.0535	QC'd by BIOMOL
Activator	10.4904	33.9355	Complete curve; high efficacy; poor fit	-4.9792	4.9549	0.8133	87.1253	121.0609	1.3	0 0 0 0 0 0 0 0 0 0 0	87.3266	113.333	118.7195	122.2141	120.0529	128.8421	109.7936	131.8841	120.4381	122.1734	91.044	87.3266	QC'd by BIOMOL
Activator									5		106.0617	105.15	95.4872	110.3326	113.665	116.9489	116.2338	108.1254	105.7991	103.2361	100.4977	106.0617	QC'd by BIOMOL
Inactive				-5.9792	1.1	0.9829	13.8927	96.7448	4	0 0 0 0 0 0 0 0 0 0 0	17.662	101.5453	96.4145	90.1277	94.5053	100.6076	78.93	71.9789	45.249	27.2076	13.5407	17.662	QC'd by BIOMOL
Activator	0.7427	5.4328	Complete curve; high efficacy; poor fit	-6.1292	4.9549	0.4642	117.2092	111.7764	1.3	0 0 0 0 0 0 0 0 0 0 1	111.9075	115.2092	111.9615	115.9844	108.9243	109.7763	107.7652	113.0327	118.4395	118.7792	114.168	111.9075	QC'd by BIOMOL
Activator									5		109.5103	113.4756	109.9484	115.0474	114.0506	116.6804	107.3915	105.6838	121.9588	114.747	114.6431	109.5103	QC'd by BIOMOL

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：HepG2

External ID: CHEMBL5584422

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2024
Volume: 97
First Page: 129545
Last Page: 129545
DOI: 10.1016/j.bmcl.2023.129545

Target ChEMBL ID: CHEMBL395
ChEMBL Target Name: HepG2
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
15.62	IC50	=	15620	nM
50	IC50	>	50000	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：K562

External ID: CHEMBL5584423

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: Bioorg Med Chem Lett
Year: 2024
Volume: 97
First Page: 129545
Last Page: 129545
DOI: 10.1016/j.bmcl.2023.129545

Target ChEMBL ID: CHEMBL385
ChEMBL Target Name: K562
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
19.46	IC50	=	19460	nM
2.45	IC50	=	2450	nM
17.42	IC50	=	17420	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: ZIK159

Protocol: Assay Protocol Summary:

The medium for SNB-19 cells is composed of RPMI 1640 (ATCC, Cat.# 30-2001), 10% fetal bovine serum (FBS) (GE healthcare Life Sciences, Cat.# SH30071.03), and 1% Pen/Strep (Gibco, Cat.# 15140-122). A Caspase-Glo 3/7 assay kit (catalog number G8092; Promega, Madison, WI) was used to detect caspase-3 activity induced by Zika virus infection in human cells. The reagent mixture was reconstituted as described in the protocol from the manufacturer. Polystyrene tissue culture treated and PDL coated white plates were obtained from Greiner Bio-One (Monroe, NC). Cells were seeded in 384- or 1536-well assay plates and cultured at 37 C with 5% CO2 for 16 to 20 hours. The typical cell seeding density in the 1536-well plate assay is 250 cells/well in 3ul medium for SNB-19 cells in tissue culture treated plates. Compounds were added to cells and incubated for one hour before addition of ZIKV solution to cells (2 FFU/cell). After incubation at 37 C with 5% CO2 for 6 hours, the reagent mixture of Caspase-Glo 3/7 assay kit was added to each well, followed by incubation at room temperature for 30 minutes. The luminescence intensity of the assay plates was measured using a ViewLux plate reader (PerkinElmer). Data were normalized by using the cell-containing wells without ZIKV as a negative control (0% induction of caspase 3/7 activity) and wells containing ZIKV infected cells (Caspase-3 activity induced) as a positive control (100% induction of caspase 3 activity). The percentage inhibitions of the increased Caspase-3 activity by small molecule inhibitors were then calculated.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007847206 uM	Activity at 0.00233 uM	Activity at 0.00702 uM	Activity at 0.021 uM	Activity at 0.064 uM	Activity at 0.189 uM	Activity at 0.568 uM	Activity at 1.726 uM	Activity at 4.529 uM	Activity at 15.16 uM	Activity at 45.68 uM	Compound QC
Inactive				-6.5792	4.9549	0.3504	-2.2299	14.5851	4	0 0 0 0 0 0 0 0 0 0 0	-5.3569	15.4746	25.1469	1.3289	1.4579	30.0921	12.8619	-9.5062	-12.2483	-4.4439	20.4415	-5.3569	QC'd by BIOMOL
Inactive							0	0	4		0.1405	59.2922	4.5279	17.637	13.7804	10.6882	-1.5038	-3.3709	4.2039	30.3994	-1.9986	0.1405	QC'd by BIOMOL
Inactive				-8.3292	4.9549	0.7822	-3.2687	22.5	4	0 0 0 0 0 0 0 0 0 0 0	-5.2219	15.9277	28.3896	-3.4459	0.9788	-0.6642	-4.0601	-8.1409	6.6432	-8.9739	-5.0251	-5.2219	QC'd by BIOMOL
Inactive				-7.1792	3.0654	0.4254	9	32.1457	4	0 0 0 0 0 0 0 0 0 0 1	35.3029	5.2775	41.4344	33.1523	50.3036	20.2436	7.3329	9.2103	16.6719	9.4507	14.4231	35.3029	QC'd by BIOMOL
Inactive				-8.3792	4.9549	0.3583	0.93	15.5	4	0 0 0 0 0 0 0 0 0 0 1	19.3191	11.4101	19.1762	-0.614	-5.8917	-0.0058	21.4835	-3.8557	1.8137	-0.8127	-2.8224	19.3191	QC'd by BIOMOL
Activator	26.3506	106.3181	Single point of activity	-4.5792	4.9549	0.9501	95.6321	-10.6859	3	0 0 0 0 0 0 0 0 0 0 0	89.5669	-8.1996	-4.634	-16.5004	-16.3027	-20.3551	-20.1104	-2.4639	-1.956	-4.3704	-4.1647	89.5669	QC'd by BIOMOL
Inactive				-9.0292	4.9549	0.3986	4	-15.1512	4	0 0 0 0 0 0 0 0 0 0 0	11.3272	-9.7093	7.8423	3.3761	3.3993	12.5003	-0.1871	-0.4744	-2.7008	3.131	-0.5831	11.3272	QC'd by BIOMOL
Inactive				-4.4792	0.8	0.6034	-34.4978	-4	4	0 0 0 0 0 0 0 0 0 0 0	-27.0815	-0.6401	-2.5148	-2.2817	-11.0081	1.0964	-8.2348	-11.6629	-9.9639	-6.098	-9.2602	-27.0815	QC'd by BIOMOL
Inactive							0	0	4		-0.5346	21.1593	8.3572	33.0086	10.5883	22.2102	40.9143	0.4509	15.3039	15.2483	15.763	-0.5346	QC'd by BIOMOL
Inactive				-7.3792	4.9549	0.7214	0.1942	24.8634	4	0 0 0 0 0 0 0 0 0 0 0	4.0666	15.5309	28.0524	23.0389	33.3812	-2.1843	-9.3457	8.1115	11.7564	-7.393	-1.8671	4.0666	QC'd by BIOMOL
Inactive							0	0	4		-29.782	-16.4018	-13.9219	-14.5268	-17.1479	-18.8724	16.6048	-0.8381	-12.8788	-19.3078	-27.9636	-29.782	QC'd by BIOMOL
Inactive							0	0	4		-9.6121	-3.3856	-4.2081	-0.1463	-6.8307	-5.5043	3.9502	-1.1496	-1.2765	-3.5332	-1.7407	-9.6121	QC'd by BIOMOL
Activator	0.3317	33.6033	Complete curve; partial efficacy; poor fit	-6.4792	0.7	0.7143	30.0135	-3.5898	1.4	0 0 0 0 0 0 0 0 0 0 0	22.2786	-3.1933	-2.4551	-4.0417	0.0215	12.0732	5.3241	19.2039	7.3986	43.3559	28.5427	22.2786	QC'd by BIOMOL
Inactive							0	0	4		-9.5858	0.041	-18.5471	2.7931	-0.1637	-0.4717	-3.0273	-11.8154	-12.2288	-9.8437	-6.1918	-9.5858	QC'd by BIOMOL
Inactive							0	0	4		3.5442	42.3006	-2.9992	22.39	37.6161	-4.1163	32.1707	0.342	-5.1772	42.8575	-0.9173	3.5442	QC'd by BIOMOL
Inactive				-6.3792	4.9549	0.3244	-0.642	10	4	0 0 0 1 0 0 0 0 0 0 1	5.1111	9.829	12.0079	3.1136	38.3079	-0.5321	25.7035	-1.3518	-3.035	-0.4212	4.2273	5.1111	QC'd by BIOMOL
Inactive				-6.8792	4.9549	0.3907	0.623	8.5	4	0 0 0 0 0 0 0 0 0 0 1	7.3318	6.6121	-0.5158	8.0808	9.1773	18.9883	-0.8974	4.1363	2.4077	-2.3975	-0.5411	7.3318	QC'd by BIOMOL
Inactive				-7.6292	2.2526	0.4672	6	-9.6735	4	0 0 0 0 0 0 0 0 0 0 0	4.0434	-5.2371	-12.2279	-11.2597	-1.2292	3.2718	-0.8651	26.0229	-0.0171	-0.6029	8.9518	4.0434	QC'd by BIOMOL
Inactive							0	0	4		-0.5003	-6.9544	28.7797	-7.1636	-6.641	1.8449	-16.4193	-9.0529	-12.5437	-4.3363	-10.7171	-0.5003	QC'd by BIOMOL
Inactive							0	0	4		9.9428	-15.6543	18.1375	-12.36	-2.5628	16.0422	-19.5863	-8.3403	-1.4148	-7.2678	0.1307	9.9428	QC'd by BIOMOL

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：MCF7

External ID: CHEMBL5584424

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2024
Volume: 97
First Page: 129545
Last Page: 129545
DOI: 10.1016/j.bmcl.2023.129545

Target ChEMBL ID: CHEMBL387
ChEMBL Target Name: MCF7
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
45.43	IC50	=	45430	nM
50	IC50	>	50000	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：MDA-MB-231

External ID: CHEMBL5584425

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2024
Volume: 97
First Page: 129545
Last Page: 129545
DOI: 10.1016/j.bmcl.2023.129545

Target ChEMBL ID: CHEMBL400
ChEMBL Target Name: MDA-MB-231
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: ZIK097

Protocol: Assay Protocol Summary:

The medium for hNPCs consists of DMEM/F12, N2 supplement (ThermoFisher, Cat.# 17502048), NEAA (ThermoFisher, Cat. # 11140050), 2 ug/ml heparin, 2 uM cyclopamine, and B27 (ThermoFisher, Cat. # 17504044). A Caspase-Glo 3/7 assay kit (catalog number G8092; Promega, Madison, WI) was used to detect caspase-3 activity induced by Zika virus infection in human cells. The reagent mixture was reconstituted as described in the protocol from the manufacturer. Polystyrene tissue culture treated and PDL coated white plates were obtained from Greiner Bio-One (Monroe, NC). Cells were seeded in 384- or 1536-well assay plates and cultured at 37 C with 5% CO2 for 16 to 20 hours. The typical cell seeding density in the 1536-well plate assay is 350 cells/well in 3 ul medium for hNPCs in tissue culture treated plates. Compounds were added to cells and incubated for one hour before addition of ZIKV solution to cells (2 FFU/cell). After incubation at 37 C with 5% CO2 for 6 hours, the reagent mixture of Caspase-Glo 3/7 assay kit was added to each well, followed by incubation at room temperature for 30 minutes. The luminescence intensity of the assay plates was measured using a ViewLux plate reader (PerkinElmer). Data were normalized by using the cell-containing wells without ZIKV as a negative control (0% induction of caspase 3/7 activity) and wells containing ZIKV infected cells (Caspase-3 activity induced) as a positive control (100% induction of caspase 3 activity). The percentage inhibitions of the increased Caspase-3 activity by small molecule inhibitors were then calculated.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0003637214 uM	Activity at 0.0007847206 uM	Activity at 0.00233 uM	Activity at 0.00410 uM	Activity at 0.00702 uM	Activity at 0.012 uM	Activity at 0.021 uM	Activity at 0.064 uM	Activity at 0.189 uM	Activity at 0.345 uM	Activity at 0.568 uM	Activity at 0.973 uM	Activity at 1.726 uM	Activity at 4.529 uM	Activity at 9.061 uM	Activity at 15.16 uM	Activity at 20.54 uM	Activity at 45.68 uM	Activity at 92.75 uM	Compound QC
Inhibitor	1.177	177.9558	93	Complete curve; high efficacy	-5.9292	4.4495	0.9941	-184.5509	-6.595	-1.1	0 0 0 0 0 0 0 0 0 0 0	-185.5575		-4.6679	-6.0764		2.0148		-8.4168	-11.0338	-21.5021		-2.901		-155.7275	-182.4713		-186.415		-185.5575		QC'd by Toronto Research
Inhibitor	1.1471	185.2071	93	Complete curve; high efficacy	-5.9404	1.21	0.97	-180.9352	4.2719	-1.1	0 0 0 0 0 0 0 0 0 0 0	-177.4789	-1.8992	-5.8756		3.9529		36.1181	-2.14	-22.9111		-15.9848		-71.7614	-129.8809		-162.4978		-177.4789			QC'd by Selleck
Inhibitor	1.6626	168.1274	91	Complete curve; high efficacy	-5.7792	3.132	0.9837	-169.0446	-0.9171	-1.1	0 0 0 0 0 0 0 0 0 0 0	-168.1209		-22.0426	-2.082		-5.3204		5.5407	1.319	-1.4501		14.7212		-89.7232	-163.7665		-168.7071		-168.1209		QC'd by Toronto Research
Inhibitor	1.6626	180.9167	91	Complete curve; high efficacy	-5.7792	3.0654	0.9946	-179.0078	1.9089	-1.1	1 0 0 0 0 0 0 0 0 0 0	-184.1644		24.6062	-0.2533		6.7266		-4.2589	5.2703	-6.9623		3.8251		-93.9542	-164.0777		-181.1503		-184.1644		QC'd by Microsource
Inhibitor	2.5119	207.74	91	Complete curve; high efficacy	-5.6	1.2876	1	-191.8317	15.9083	-1.1	0 0 0 0	-186.9705										0.1857			-67.9483		-158.9713			-186.9705		QC'd by SIGMA
Inhibitor	2.6351	194.9538	90	Complete curve; high efficacy	-5.5792	3.132	0.9719	-181.5277	13.4261	-1.1	0 0 0 0 0 0 0 0 0 0 0	-182.0412		-10.1591	-4.3271		41.7265		2.8061	30.912	14.2918		18.2215		-27.3816	-157.9177		-180.8355		-182.0412		QC'd by Microsource
Inhibitor	2.6351	187.8571	90	Complete curve; high efficacy	-5.5792	1.9673	0.9892	-184.816	3.0411	-1.1	0 0 0 0 0 0 0 0 0 0 0	-185.5582		-11.9648	9.2141		-3.27		11.0994	17.1828	-3.5684		-6.2672		-52.0668	-151.5101		-173.32		-185.5582		QC'd by NCGCChem
Inhibitor	1.049	135.3045	90	Complete curve; high efficacy	-5.9792	1.21	0.9819	-141.7236	-6.4191	-1.1	0 0 0 0 0 0 0 0 0 0 0	-147.6287		-12.4793	-9.977		-7.7012		-7.9502	-2.9377	-8.1662		-64.6761		-88.8563	-120.3966		-133.137		-147.6287		QC'd by SantaCruz Bio
Inhibitor	2.8184	216.3846	90	Complete curve; high efficacy	-5.55	1.6924	0.9997	-186.2959	30.0887	-1.1	0 0 0 0	-182.6431										24.865			-42.6314		-161.1067			-182.6431		QC'd by SIGMA
Inhibitor	2.3485	163.714	89	Complete curve; high efficacy	-5.6292	2.2526	0.9797	-163.714	0	-1.1	0 0 0 0 0 0 0 0 0 0 0	-160.5039		-3.8215	-6.7268		-7.2153		21.4522	3.6974	-17.7659		-0.4266		-46.4433	-147.1554		-160.0245		-160.5039		QC'd by Chemscene
Inhibitor	2.6351	163.4895	89	Complete curve; high efficacy	-5.5792	2.9023	0.9893	-160.8371	2.6524	-1.1	0 0 0 0 0 0 0 0 0 0 0	-164.4551		-6.4389	12.3743		8.8055		8.3741	8.3794	-11.7519		-4.8192		-29.5494	-138.8745		-157.2471		-164.4551		QC'd by NCGCChem
Inhibitor	4.6859	191.4425	87	Complete curve; high efficacy	-5.3292	3.132	0.9826	-168.3143	23.1281	-1.1	0 0 0 0 0 0 0 0 0 0 0	-166.8767		18.2901	14.4046		9.0452		34.109	42.8357	21.6911		10.3813		25.2215	-83.459		-167.42		-166.8767		QC'd by Selleck
Inhibitor	4.6859	162.9612	87	Complete curve; high efficacy	-5.3292	2.2481	0.9856	-169.2903	-6.3291	-1.1	0 0 0 0 0 0 0 0 0 0 0	-177.4531		-11.7541	3.3773		-4.3533		-18.2902	-11.7259	-2.3524		-8.7407		-13.4287	-99.7645		-147.5191		-177.4531		QC'd by XcessBio
Inhibitor	3.7221	126.7841	86	Complete curve; high efficacy	-5.4292	1.4641	0.957	-135.7206	-8.9365	-1.1	0 0 0 0 0 0 0 0 0 0 0	-142.2647		-0.6771	-6.2358		-11.2121		-16.6768	-27.3011	-0.3514		-8.3109		-35.4059	-95.2772		-106.0275		-142.2647		QC'd by Toronto Research
Inhibitor	9.3495	220.0109	85	Complete curve; high efficacy	-5.0292	2.3332	0.9927	-186.755	33.2559	-1.1	0 0 0 0 0 0 0 0 0 0 0	-173.5087		27.1661	26.0463		40.0162		35.5618	41.0454	34.7298		24.2825		29.7949	-6.87		-142.7818		-173.5087		QC'd by Selleck
Inhibitor	10	130.3003	84	Complete curve; high efficacy	-5	2.7868	0.9985	-148.0456	-17.7453	-1.1	0 0 0 0	-146.7041															-67.4842		-127.8599	-147.7501	-146.7041	QC'd by SIGMA
Inhibitor	10	145.2603	84	Complete curve; high efficacy	-5	1.7885	0.9997	-161.3387	-16.0784	-1.1	0 0 0 0	-152.7828														-41.646	-82.1916		-129.7354	-152.7828		QC'd by GVK
Inhibitor	3.1623	82.1469	84	Complete curve; high efficacy	-5.5	2.1876	1	-81.0655	1.0814	-1.1	0 0 0 0	-79.882													-22.1789	-55.8956		-75.2948	-79.882			QC'd by SIGMA
Inhibitor	10	127.8972	83	Complete curve; high efficacy	-5	1.6259	0.9999	-122.4842	5.4131	-1.1	0 0 0 0	-119.3803															-48.5016		-88.2414	-110.9773	-119.3803	QC'd by SIGMA
Inhibitor	9.3495	66.4535	82	Complete curve; high efficacy	-5.0292	2.2526	0.9036	-65.8754	0.5781	-1.1	0 0 0 0 0 0 1 0 0 0 0	-62.9964		-8.1444	9.5224		4.2202		2.8496	11.2227	-15.5853		28.5669		-1.4504	-13.5243		-50.6989		-62.9964		QC'd by Toronto Research

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：A549

External ID: CHEMBL5584426

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2024
Volume: 97
First Page: 129545
Last Page: 129545
DOI: 10.1016/j.bmcl.2023.129545

Target ChEMBL ID: CHEMBL392
ChEMBL Target Name: A549
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
23.92	IC50	=	23920	nM
50	IC50	>	50000	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：23265 靶标：IucA Synthetase from hypervirulent Klebsiella pneumoniae hvKP1

External ID: IucA Pilot Assay Spectrum Library

Protocol: A solution containing 55.6 mM HEPES pH 7.5, 0.11% Tween 20, 16.7 mM MgCl2, 55.6 mM hydroxylamine, 55.6 microM ATP, 55.6 microM citrate, and 0.28 U/mL IPP was dispensed (45 microL) into clear polystyrene microplates (Corning, Inc.) using a BioTek MicroFlo dispenser.

Next, 40 nL of test compounds (10 mM in DMSO, 8 microM final concentration) were transferred from deep-well blocks to the reaction solution using a stainless-steel pin tool operated by a robotic workstation (JANUS, PerkinElmer, Waltham, MA). The IucA-catalyzed reaction was initiated by adding 5 microL of 3 microM IucA in 25 mM HEPES, 75 mM NaCl, and 0.1 mM TCEP at pH 7.5.

The reactions were allowed to proceed for 30 min at room temperature before being quenched by dispensing (microFill, BioTek) 13 microL of MG developing solution, containing 1.0 mg/mL MG oxalate, 1.5% (w/v) ammonium molybdate, 0.15% (v/v) Tween 20, and 4.7 N sulfuric acid. After allowing the assay color to develop/stabilize for 30 min, the absorbance at 620 nm was measured (EnVision 2103 Multilabel Microplate Reader, PerkinElmer).

Average positive controls from 24 wells with no test compound and average negative controls from 8 wells with no enzyme were calculated. Dynamic range was calculated by difference between Avg Pos Control and Avg Neg Control. Percent inhibition was calculated by the ratio of (Avg. Pos. Ctrl - Sample OD) to Dynamic Range.

Comment: Protein Target is
IucA

EMB09144
574 aa
G057_19877
Klebsiella pneumoniae hvKP1

Active compounds were defined by <80% activity at 8 microM screening concentration.

OD	%Activity	384ID
1.054	109.579307687748	5A04
1.048	108.512388121629	5A05
1.085	115.091725446032	5A06
1.154	127.361300456404	5A07
1.12	121.315422915061	5A08
1.115	120.426323276629	5A09
1.126	122.382342481181	5A11
1.154	127.361300456404	5A12
1.138	124.516181613419	5A13
1.17	130.206419299389	5A14
1.155	127.539120384091	5A16
1.128	122.737982336554	5A17
1.156	127.716940311778	5A18
1.053	109.401487760062	5A19
1.052	109.223667832375	5A20
1.067	111.890966747673	5A21
1.032	105.667269278644	5A22
1.062	111.001867109241	5B03
1.091	116.158645012151	5B06
1.108	119.181583782823	5B08

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：PANC-1

External ID: CHEMBL5584427

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2024
Volume: 97
First Page: 129545
Last Page: 129545
DOI: 10.1016/j.bmcl.2023.129545

Target ChEMBL ID: CHEMBL614139
ChEMBL Target Name: PANC-1
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
50	IC50	>	50000	nM
50	IC50	>	50000	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：N/A

External ID: CHEMBL903536

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2007
Volume: 17
Issue: 6
First Page: 1701
Last Page: 1704
DOI: 10.1016/j.bmcl.2006.12.069

Standard Type	Standard Relation	Standard Value	Standard Units
Ka	=	0.68	10^3/M

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: MCC011

Protocol: A high-throughput screen was conducted in 1536-well white flat bottom plates (Corning) on a Kalypsys robotic system. Cell lines WAGA, MKL-1, MKL-2, MCC-13, MCC-26, UISO, HaCaT, HEK293T, CRL7250, and NIH-3T3 were screened against 2 small molecule annotated drug libraries NPC and MIPE in dose response (8 and 11 pt. respectively) measuring cell viability after 72 hours of incubation. Briefly, cell lines were dissociated with trypsin or accutase (MKL-1 and MKL-2 only), passed through a 40 micron cell-strainer, and then plated with a Multidrop Combi Reagent Dispenser (ThermoFisher) into 1,536 well plates and plated down at a starting density ranging from 50 cells/ uL (HEK293T), 80 cells/ uL (NIH-3T3), 100 cells /uL (MKL-1, MKL-2, MCC-13, MCC-26, HaCaT, CRL7250, and UISO), 250 cells/ uL (WAGA) in a final volume of 5 uL of media (MCC cells: RPMI 1640, Control cells: DMEM) supplemented with 10% FBS and 1X Pen/Strep. A 1,536 pintool (Kalypsys) was used to transfer 23 nL of compound in DMSO to the 1,536-well assay plates. After 72 hr incubation at 37 degree celsius, 2.5 uL of CellTiter-Glo (Promega) was dispensed into each well using a BiorapTR. Plates were incubated at room temperature for 10 min, transferred to a ViewLux (PerkinElmer) and the luminescence was recorded using an exposure time of 2 seconds. Relative luminescence units (RLUs) were normalized to in-plate controls (no cells as a positive (cytotoxicity) control, DMSO as negative control) and the normalized data was processed using NCATS in-house software.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. Please refer to ACTIVITY_SCORE for each individual cell line. For all inactive compounds, ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006678285 uM	Activity at 0.00266 uM	Activity at 0.00707 uM	Activity at 0.017 uM	Activity at 0.069 uM	Activity at 0.181 uM	Activity at 0.597 uM	Activity at 1.656 uM	Activity at 4.836 uM	Activity at 16.10 uM	Activity at 45.96 uM	Activity at 0.0006683289 uM	Activity at 0.00271 uM	Activity at 0.00762 uM	Activity at 0.016 uM
Inhibitor	37.2212	127.5753	10	Single point of activity	-4.4292	4.9549	0.9931	-128.5776	-1.0023	-3	0 0 0 0 0 0 0 0 0 0 0	-97.4073												0	-4.3324	0	0
Inactive	0.0132	9.4233	0		-7.8792	0.7	0.5013	0.5767	10	4	0 0 0 0 0 0 0 0 0 0 0	1.9358	7.1453	12.2414	3.0292	3.3929	7.2562	0.5823	-2.8527	5.4621	-1.3525	-0.5492	1.9358
Inactive	0.059	33.854	0		-7.2292	0.4	0.628	32.5	-1.354	4	0 0 0 0 0 0 0 0 1 0 1	7.5768	0.8245	9.7	16.2951	-2.795	21.7782	23.8107	18.6186	26.701	-8.7237	28.9931	7.5768
Inhibitor	37.2212	43.1467	10	Single point of activity	-4.4292	4.9549	0.9703	-43.1467	0	-3	0 0 0 0 0 0 0 0 0 0 0	-32.6223												0	0	0	0
Inactive		0	0					0	0	4		-2.3224	6.8981	-3.1114	13.0804	9.0389	1.997	4.8517	-1.5173	8.1374	6.737	13.5409	-2.3224
Inhibitor	37.2212	95.8343	10	Single point of activity	-4.4292	4.9549	0.9646	-96.6556	-0.8213	-3	0 0 0 0 0 0 0 0 0 0 0	-73.224												0	2.0597	-7.5145	-4.9351
Inactive		0	0					0	0	4		-5.9246	13.9115	-2.2399	22.3817	-3.6902	17.6466	0.983	-10.4049	6.3941	9.0991	-4.1342	-5.9246
Inhibitor	26.3506	82.767	40	Partial curve; partial efficacy	-4.5792	4.095	0.8717	-86.5714	-3.8044	-2.2	0 0 0 0 0 0 0 0 0 0 0	-78.842												-5.938	0	1.3974	-28.1211
Inactive		0	0					0	0	4		0.0224	10.2488	10.425	-3.0631	6.0889	11.7517	1.7759	1.2299	3.863	0.5748	2.441	0.0224
Inactive	3.3173	7.8833	0		-5.4792	4.9549	0.5098	-2.8833	5	4	0 0 0 0 0 0 0 0 0 0 0	-5.7361	3.9315	5.013	6.2883	-1.9013	11.2026	6.1203	3.2958	5.5784	-2.0286	0.5573	-5.7361
Inactive	37.2212	15.8797	0		-4.4292	4.9549	0.5221	-17.3797	-1.5	4	0 0 0 0 0 0 0 0 0 0 0	-13.2331												-1.0197	-4.2326	1.5878	-1.3704
Inactive	0.0662	7.9339	0		-7.1792	0.9	0.5932	0.5661	8.5	4	0 0 0 0 0 0 0 0 0 0 0	1.5667	4.5125	10.9653	11.7719	2.2417	5.4534	2.3108	4.412	-1.6116	-0.4624	0.6218	1.5667
Inactive	0.1321	25.7701	0		-6.8792	4.9549	0.559	-15.7009	10.0692	4	0 0 0 0 0 0 0 0 0 0 0	-20.7968	-1.3843	2.3985	2.1327	23.5113	24.9349	-16.0908	2.2208	-21.3286	-30.7571	-5.6999	-20.7968
Inactive		0	0					0	0	4		0												-2.3996	-4.4114	-2.0746	-4.8678
Inactive	0.6619	4.5831	0		-6.1792	2.7202	0.3338	-1.0831	3.5	4	0 0 0 0 0 0 0 0 0 0 1	4.5686	1.8671	-0.8538	4.0573	0.4645	9.5801	4.5394	1.4181	-0.6516	-1.3193	-0.6764	4.5686
Inactive		0	0					0	0	4		0												-0.8005	0	0.1327	0.7944
Inactive		0	0					0	0	4		14.2547	2.541	1.436	-2.1356	5.2198	13.9423	15.8165	0.9766	4.8506	2.1093	-0.6976	14.2547
Inactive		0	0					0	0	4		0												-49.4569	-14.2442	0	-2.3916
Inactive	0.8333	21.0584	0		-6.0792	1.3723	0.9479	-17.0584	4	4	0 0 0 0 0 0 0 0 0 0 1	-3.3027	5.8923	2.636	1.3229	7.0584	3.9452	0.8401	-3.7291	-9.8453	-18.382	-14.8977	-3.3027
Inactive		0	0					0	0	4		0.9919	4.028	4.6045	5.0511	-2.9992	4.4587	9.5451	1.8796	-2.5145	6.0782	-1.3222	0.9919

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: CPF001

Protocol: HEK 293, NIH 3T3, CRL-7250, HACAT and KB 3-1 cells were seeded into white 1536-well plates using a Multidrop Combi peristaltic dispenser (ThermoFisher, Waltham, MA) at a density of 250, 400, 500, 500, 500 cells/well in 5 uL of medium respectively. A pintool (Kalypsys) was used to transfer 23 nL of compound solution to the 1536-well assay plates. After 48 or 72 hr incubation at 37 degree celcius, 5% CO and 95% humidity, 2.5 uL of CellTiter-Glo (Promega) was dispensed into each well using a dispenser (Aspect Automation, St. Paul, MN) with solenoid valves (Lee Valves, Westbrook CT). Plates were left at room temperature for 10 min before imaging the ATP-coupled luminescence using a ViewLux microplate imager (PerkinElmer, Waltham, MA).

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. Please refer to ACTIVITY_SCORE for each individual cell line. For all inactive compounds, ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006683289 uM	Activity at 0.00130 uM	Activity at 0.00271 uM	Activity at 0.00492 uM	Activity at 0.00762 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.176 uM	Activity at 0.355 uM	Activity at 0.588 uM	Activity at 1.372 uM	Activity at 1.908 uM	Activity at 4.964 uM	Activity at 9.273 uM	Activity at 17.43 uM	Activity at 44.77 uM	Activity at 0.0007618542 uM	Activity at 0.00133 uM	Activity at 0.00262 uM	Activity at 0.00635 uM	Activity at 0.00856 uM	Activity at 0.017 uM
Inactive			0		-6.0862	4.9549	0.8467	-19.0684	-1.5	4	0 0 0 0 0 0 1	2.1181			0			0		-8.3436		1.8417			-20.8904		-17.2092		2.1181
Inactive			0					0	0	4		3.0937			0			4.0286		3.4263		-3.4283			4.6593		0.9586		3.0937
Inactive			0		-8.4362	4.9549	0.6002	0	-10.4429	4	0 0 0 0 0 0 1	-5.6741			-7.869			4.8276		0		0			0		-3.665		-5.6741
Inactive			0					0	0	4		-1.2269		1.5944		0.8268		-6.8139			0		0		3.009			-1.2269
Inactive			0					0	0	4		0																			0		0		0.646
Inactive			0					0	0	4		2.0161			0			4.7391		0		0.5074			0		4.0037		2.0161
Inactive			0					0	0	4		0			-58.9387			-0.6589		0		0.7761			-3.0501		0		0
Inactive			0		-5.3862	3.5722	0.9641	-17.9156	1	4	0 0 0 0 0 0 1	0			0			0		1.0595		3.8445			0		-17.013		0
Inactive			0					0	0	4		-1.6175	0			0		0		0			-31.9156		4.5285		-1.6175
Inactive			0					0	0	4		0																		3.582			6.9588		0
Inactive			0					0	0	4		4.1629		-0.0681			0		-0.134		0			3.5032		0		4.1629
Inactive			0					0	0	4		0.0775		-4.4477			0		0		4.2892			-3.0832		0		0.0775
Inactive			0					0	0	4		-4.2864		-6.299			0		0		0			0		-3.464		-4.2864
Inhibitor	20.2301	30.4667	10	Partial curve; partial efficacy; poor fit	-4.694	4.9549	0.9513	-30.9667	-0.5	-2.4	0 0 0 0 0 0 0	-27.4722			3.5967		1.0091		0			-2.7438		-3.3305		-0.4297			-27.4722
Inactive			0					0	0	4		0																				6.3461		0
Inactive			0					0	0	4		-5.4775		0			-1.3364		0		4.4063			0		-3.1548		-5.4775
Inactive			0					0	0	4		2.2138		-0.309			0		-3.3277		-5.0776			1.8649		0		2.2138
Inactive			0					0	0	4		-6.8569		-2.0086			0		0		0			0		0		-6.8569
Inhibitor	20.2301	111.056	10	Single point of activity	-4.694	4.9549	0.9964	-109.5222	1.5338	-3	0 0 0 0 0 0 0	-97.6133			3.53		0.1744		-1.6149			4.6418		0		2.914			-97.6133
Inactive			0		-4.694	4.9549	0.8369	-20.4658	3	4	0 0 0 0 0 0 0	-17.8882																				2.6386		0

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：gene 4 small orf - Marburg virus

External ID: VSVM-OFFLINE

Protocol: Two uL of HEK293 cell suspension are dispensed at 1000 cells/well into solid white 1536-well plates (Grenier) using a Multidrop Combi (Thermo Scientific). After addition of 23 nL compound by a pin tool (Kalypsys), the plate is incubated 1 h at 37 degrees C and then 3 uL of virus 1:100 dilution VSV-MARV is added. After 28 hr, 4 uL of assay reagent is added and the plates are read using a ViewLux (Perkin Elmer). Assays are performed in sub-saturating amounts of virus (MOI <0.5), therefore luciferase signals reflect the amount (titer) of virus able to infect the cells in presence of the compound.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.076 uM	Activity at 0.631 uM	Activity at 1.728 uM	Activity at 8.589 uM	Activity at 49.20 uM	Compound QC
Inactive			0			4.9549	0.4153	-14.5146	1	4	0 0 0 0 1	4.685	-8.5335	0.7807	11.3474	-12.5122	4.685	QC'd by "Microsource"
Activator	12.5893	29.2705	0	Single point of activity	-4.9	4.9549	0.9612	31	1.7295	3	0 0 0 0 0	30.9001	-1.4754	1.0166	5.6243	6.6083	30.9001	QC'd by "Microsource"
Activator	8.9125	65.9699	0	Partial curve; partial efficacy	-5.05	0.6	0.9478	60.7629	-5.207	2.2	0 0 0 0 0	46.0767	-2.3225	0.7459	18.7564	22.5194	46.0767	QC'd by "Microsource"
Inactive			0			4.9549	0.3508	-5.4241	12	4	0 0 0 0 0	2.824	6.9985	-6.3081	-17.4367	-1.0266	2.824	QC'd by "Microsource"
Inactive			0			4.095	0.8518	-20.6942	-4.8432	4	1 0 0 0 0	-16.9639	-25.916	-5.286	-19.6983	-24.7451	-16.9639	QC'd by "Microsource"
Inactive			0			4.9549	0.8518	-16.2964	1.5	4	0 0 0 0 1	4.1206	1.8961	-0.6171	-21.497	-11.4248	4.1206	QC'd by "Microsource"
Activator	2.2387	83.6659	0	Partial curve; partial efficacy; poor fit	-5.65	0.5	0.8806	54.0974	-29.5685	2.4	0 0 0 0 0	44.3794	-19.3312	-4.1329	18.8496	13.5792	44.3794	QC'd by "Microsource"
Inhibitor	12.5893	81.1747	42	Partial curve; high efficacy	-4.9	4.095	0.9407	-88.2352	-7.0605	-2.1	0 0 0 0 0	-88.059	-2.1141	2.5457	-21.0606	-24.383	-88.059	QC'd by "Microsource"
Inactive			0			0.8	0.9754	0.5	18	4	0 0 0 0 0	0.1686	15.5939	9.5523	5.2389	3.3969	0.1686	QC'd by "Microsource"
Inactive			0			4.9549	0.516	14	-11.1922	4	0 0 0 0 0	8.9233	2.0681	-9.5798	-21.4101	-15.067	8.9233	QC'd by "Microsource"
Inhibitor	10	111.4578	10	Partial curve; high efficacy; poor fit	-5	4.095	0.8557	-88.0204	23.4373	-2.3	0 0 0 0 0	-86.963	0.1371	16.1149	55.0816	-24.8092	-86.963	QC'd by "Microsource"
Inhibitor	12.5893	111.8609	10	Single point of activity	-4.9	1.3987	0.9539	-66.6934	45.1675	-3	0 0 0 0 0	-51.9056	34.8895	58.2591	32.624	3.3045	-51.9056	QC'd by "Microsource"
Inactive			0							4		9.4501	23.4721	50.1914	-0.8776	27.4967	9.4501	QC'd by "Microsource"
Inactive			0			3.6272	0.9908	-9.6077	22.5	4	0 0 0 0 0	-9.2564	21.9907	20.6042	24.2232	8.6092	-9.2564	QC'd by "Microsource"
Activator			0	Single point of activity		4.9549	0.3547	25.2512	5	3	0 0 0 0 1	15.4142	5.7176	6.5342	43.2316	7.0919	15.4142	QC'd by "Microsource"
Inactive			0			4.9549	0.6074	7	18.5	4	0 0 0 0 0	11.6515	12.5897	21.5938	21.2209	4.3118	11.6515	QC'd by "Microsource"
Activator	2.2387	52.7895	0	Partial curve; partial efficacy	-5.65	2.2526	0.9613	44.2358	-8.5537	2.2	0 0 0 0 1	-9.4264	-2.4981	-13.182	11.9591	42.1127	-9.4264	QC'd by "Microsource"
Inactive			0			4.9549	0.942	28	1.1909	4	0 0 0 0 1	1.5316	4.6729	1.2372	-2.341	24.4478	1.5316	QC'd by "Microsource"
Inhibitor	35.4813	55.7622	10	Single point of activity	-4.45	4.9549	0.7876	-42.7915	12.9707	-3	0 0 0 0 0	-30.6839	14.5151	3.8713	4.7738	29.0235	-30.6839	QC'd by "Microsource"
Inhibitor	35.4813	49.2317	10	Single point of activity	-4.45	4.4495	0.7066	-51.9324	-2.7008	-3	0 0 0 0 0	-40.193	-17.9891	11.8148	-5.5992	0.7455	-40.193	QC'd by "Microsource"

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：N/A

External ID: VSVL-OFFLINE

Protocol: For screening, 1000 cells in 2 ul/well were dispensed into white solid 1536-well plates (Greiner) using a solenoid-based dispenser. Following transfer of 23nl compound or DMSO vehicle by a pin tool, 3 ul/well of VSV-LV was added. The plates were centrifuged 1 min at 1000 RPM and then incubated 16 hr at 37 C and 5% CO2. After addition of 4 ul/well SteadyLite (PerkinElmer) detection reagent, the plates were incubated 10 min at ambient temperature and luminescence was measured on a ViewLux (Perkin Elmer) plate reader.

Keywords: NIH Roadmap, MLPCN, MLI, MLSMR, qHTS, NCGC, Lassa virus, luciferase, cell assay, infection

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.631 uM	Activity at 1.728 uM	Activity at 3.886 uM	Activity at 8.587 uM	Activity at 17.80 uM	Activity at 49.20 uM	Compound QC
Inhibitor	25.1189	46.3945	20	Partial curve; partial efficacy	-4.6	2.2526	0.9287	-51.2557	-4.8612	-2.2	0 0 0 0 0	-41.1028		-5.7868	-8.9838	-1.9677	-26.4188	-41.1028	QC'd by "BIOMOL"
Inactive			0			3.5117	0.9435	10	-4.567	4	0 0 0 0 1	-5.6299	-3.6518	-3.5753	-4.2225	6.795	-5.6299		QC'd by "Prestwick Chemical; Inc."
Inactive			0			3.0654	0.9376	11	-2.7695	4	0 0 0 0 1	-2.8045	-1.4193	-3.1412	-1.9048	7.584	-2.8045		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.7625	1	-16.7	4	0 0 0 0	-0.288	-12.25	5.019	-2.495		-0.288		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.8335	4.5	-7.0946	4	0 0 0 0	3.0138	-4.2455	6.6652	3.4342		3.0138		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.993	0.5	-16.2895	4	0 0 0 0 1	-17.2531	-11.9079	0.4577	0.7459	0.1472	-17.2531		QC'd by "Prestwick Chemical; Inc."
Inactive			0			3.0654	0.989	-13.9862	-8.1964	4	0 0 0 0	-13.7385	-8.6044	-8.0804	-9.4725		-13.7385		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.8435	-11.2843	4	4	0 0 0 0 0	-11.9036	3.4878	5.2393	0.5291	5.9839	-11.9036		QC'd by "Prestwick Chemical; Inc."
Inactive			0			0.8	0.7241	0.6	-14.6999	4	0 0 0 0 1	-12.1307	-11.4165	-6.1179	-8.0206	-2.8333	-12.1307		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.8652	1	-19.7041	4	0 0 0 0 0	-4.2947	-18.0867	-15.9371	4.8395	2.1157	-4.2947		QC'd by "Prestwick Chemical; Inc."
Inhibitor	14.1254	42.1465	10	Single point of activity	-4.85	4.9549	0.8997	-40.1465	2	-3	0 0 0 0 0	-41.8192	-2.393	5.1804	-2.5248	4.6867	-41.8192		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.6566	-10.2454	0	4	0 0 0 0 0	-10.2045	-4.5492	-0.0989	4.6103	-5.6017	-10.2045		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.5279	3	-11.3522	4	0 0 0 0	1.078	-15.7102	-2.9932	-14.9547		1.078		QC'd by "Prestwick Chemical; Inc."
Inactive			0			1.6924	0.9123	0.5	-10.147	4	0 0 0 0	0.4297	-9.2892	-3.9336	-3.1566		0.4297		QC'd by "Prestwick Chemical; Inc."
Inactive			0			2.4064	0.7886	8	-4.3029	4	0 0 0 0 0	5.7256	-1.9822	-4.4191	-3.8175	8.0142	5.7256		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.997	5.5	-12.076	4	0 0 0 1	-6.5693	-12.5633	-7.4947	4.9219		-6.5693		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.9232	-18.4489	-2.2837	4	0 0 0 0	-16.2075	-1.3456	-4.9534	-0.2364		-16.2075		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.9481	2	-17.5643	4	0 0 0 0 1	-13.5121	-12.9703	3.6247	1.4507	0.7522	-13.5121		QC'd by "Prestwick Chemical; Inc."
Inactive			0			4.9549	0.5725	-10.2193	7.5	4	0 0 0 0 0	-12.7555	5.891	7.5423	-18.5161	0.6587	-12.7555		QC'd by "Prestwick Chemical; Inc."
Inhibitor	31.6228	100.7069	40	Partial curve; high efficacy	-4.5	3.5722	0.9933	-104.0783	-3.3715	-2.1	0 0 0 0 0	-83.3961		0.3188	-7.6251	-4.9588	-20.5702	-83.3961	QC'd by "BIOMOL"

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4513082

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4303835
ChEMBL Target Name: SARS-CoV-2
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	0.24	%
Inhibition	=	4.58	%
Inhibition	=	-0.3	%
Inhibition	=	-0.3	%
Inhibition	=	-0.04	%
Inhibition	=	-0.04	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	0.03	%
Inhibition	=	0	%
Inhibition	=	0.03	%
Inhibition	=	0	%
Inhibition	=	-0.27	%
Inhibition	=	-0.27	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	14.41	%
Inhibition	=	0.39	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Solute carrier organic anion transporter family member 1B1

External ID: CHEMBL3039488

Protocol: N/A

Comment: Journal: Mol Pharmacol
Year: 2013
Volume: 83
Issue: 6
First Page: 1257
Last Page: 1267
DOI: 10.1124/mol.112.084152

Target ChEMBL ID: CHEMBL1697668
ChEMBL Target Name: Solute carrier organic anion transporter family member 1B1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	65.85	%
Inhibition	=	63.37	%
Inhibition	=	75.25	%
Inhibition	=	97.38	%
Inhibition	=	105.26	%
Inhibition	=	97.94	%
Inhibition	=	105.32	%
Inhibition	=	99.4	%
Inhibition	=	101.01	%
Inhibition	=	86.27	%
Inhibition	=	80.06	%
Inhibition	=	89.01	%
Inhibition	=	120.91	%
Inhibition	=	102.46	%
Inhibition	=	101.26	%
Inhibition	=	90.74	%
Inhibition	=	113.76	%
Inhibition	=	82.92	%
Inhibition	=	126.2	%
Inhibition	=	116.63	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Solute carrier organic anion transporter family member 1B3

External ID: CHEMBL3039491

Protocol: N/A

Comment: Journal: Mol Pharmacol
Year: 2013
Volume: 83
Issue: 6
First Page: 1257
Last Page: 1267
DOI: 10.1124/mol.112.084152

Target ChEMBL ID: CHEMBL1743121
ChEMBL Target Name: Solute carrier organic anion transporter family member 1B3
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	89.51	%
Inhibition	=	81.71	%
Inhibition	=	65.47	%
Inhibition	=	50.32	%
Inhibition	=	112.43	%
Inhibition	=	99.94	%
Inhibition	=	101.75	%
Inhibition	=	98.72	%
Inhibition	=	104.08	%
Inhibition	=	114.2	%
Inhibition	=	97.5	%
Inhibition	=	120.61	%
Inhibition	=	45.56	%
Inhibition	=	105.72	%
Inhibition	=	107.28	%
Inhibition	=	93.09	%
Inhibition	=	84.51	%
Inhibition	=	155.79	%	Outside typical range
Inhibition	=	97.26	%
Inhibition	=	72.91	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：NCM460

External ID: CHEMBL5508357

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: Eur J Med Chem
Year: 2024
Volume: 268
First Page: 116250
Last Page: 116250
DOI: 10.1016/j.ejmech.2024.116250

Target ChEMBL ID: CHEMBL4483264
ChEMBL Target Name: NCM460
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
50	IC50	>	50000	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：HT-29

External ID: CHEMBL5508356

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: Eur J Med Chem
Year: 2024
Volume: 268
First Page: 116250
Last Page: 116250
DOI: 10.1016/j.ejmech.2024.116250

Target ChEMBL ID: CHEMBL384
ChEMBL Target Name: HT-29
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
50	IC50	>	50000	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL5508355

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: Eur J Med Chem
Year: 2024
Volume: 268
First Page: 116250
Last Page: 116250
DOI: 10.1016/j.ejmech.2024.116250

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
50	IC50	>	50000	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Histone deacetylase 6

External ID: CHEMBL4808149

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL1865
ChEMBL Target Name: Histone deacetylase 6
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: Fraunhofer Institute HDAC6 screening

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	-13.63	%	Outside typical range
Inhibition	=	-37.85	%	Outside typical range
Inhibition	=	-31.68	%	Outside typical range
Inhibition	=	-40.84	%	Outside typical range
Inhibition	=	-33.51	%	Outside typical range
Inhibition	=	-11.71	%	Outside typical range
Inhibition	=	-12.48	%	Outside typical range
Inhibition	=	8.75	%
Inhibition	=	-57.22	%	Outside typical range
Inhibition	=	-43.91	%	Outside typical range
Inhibition	=	-42.06	%	Outside typical range
Inhibition	=	25.26	%
Inhibition	=	31.78	%
Inhibition	=	-63.83	%	Outside typical range
Inhibition	=	1.14	%
Inhibition	=	-17.63	%	Outside typical range
Inhibition	=	14.49	%
Inhibition	=	3.28	%
Inhibition	=	10.08	%
Inhibition	=	13.93	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Histone deacetylase 6

External ID: CHEMBL4808150

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL1865
ChEMBL Target Name: Histone deacetylase 6
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: Fraunhofer Institute HDAC6 screening

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	-7.39	%
Inhibition	=	-3.08	%
Inhibition	=	97.8	%
Inhibition	=	-9.09	%
Inhibition	=	47.05	%
Inhibition	=	-5.94	%
Inhibition	=	-0.48	%
Inhibition	=	-2.98	%
Inhibition	=	1.42	%
Inhibition	=	12.25	%
Inhibition	=	-2.13	%
Inhibition	=	-4.43	%
Inhibition	=	4.53	%
Inhibition	=	-5.82	%
Inhibition	=	10.36	%
Inhibition	=	-1.3	%
Inhibition	=	12.9	%
Inhibition	=	-3.37	%
Inhibition	=	3.17	%
Inhibition	=	-0.97	%

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Plasmodium falciparum

External ID: CHEMBL968123

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J Nat Prod
Year: 2000
Volume: 63
Issue: 12
First Page: 1638
Last Page: 1640
DOI: 10.1021/np000144r

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
0.2	IC50	=	200	nM
152	IC50	>	152000	nM	Outside typical range
95	IC50	>	95000	nM
24.1	IC50	=	24100	nM
5.08	IC50	=	5080	nM
22.3	IC50	=	22300	nM
37	IC50	=	37000	nM
107	IC50	>	107000	nM	Outside typical range
34.8	IC50	=	34800	nM
5.99	IC50	=	5990	nM
117	IC50	>	117000	nM	Outside typical range
207	IC50	=	207000	nM	Outside typical range
16.2	IC50	=	16200	nM

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：NCGC 靶标：

External ID: MIPEEWS-EW8

Protocol: Cells, in the log phase of growth, were seeded in 5 uL of RPMI plus 5% FBS, 2 nM L-glutamine, 100 U/ml penicillin and 100 ug/ml streptomycin into 1536-well solid-bottom white tissue culture treated Greiner Bio One Plates (789173-F) using a MultiDrop Combi (Thermofisher Scientific) dispenser and a small sterile cassette. One column was media alone to be used as a :"no cells" control. The plates were then covered with sterilized stainless steel gasketed lids from Kalypsys. After allowing cells to attach for 4 hours, 23 nL of test compound or control (negative control DMSO and positive control 9.2 uM Bortezomib-final) were added from a 1536-well polypropylene compound source plate to each well using a 1536 head pin tool from Kalypsys. Cells were then incubated for 48 hours at 37C, 95% relative humidity and 5% CO2. After 48 hours, plates were removed from the incubator and 3 uL of CellTiter-Glo (Promega) was added using an Aurora Flying Reagent Dispenser Bioraptor. Plates were incubated at room temperature for 10 minutes prior to reading the luminescence on the Viewlux (PerkinElmer). The relative luciferase units are used to calculate the percent activity using the activity of DMSO in the cells and no cells columns for normalization of no inhibition and full inhibition respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent inhibitors are ranked higher than compounds that showed apparent activation.
2. For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39. Fit_LogAC50 was used for determining relative score and was scaled to each curve class' score range.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0007802858 uM	Activity at 0.00235 uM	Activity at 0.00706 uM	Activity at 0.021 uM	Activity at 0.063 uM	Activity at 0.190 uM	Activity at 0.569 uM	Activity at 1.715 uM	Activity at 5.147 uM	Activity at 15.26 uM	Activity at 45.80 uM	Compound QC
Inhibitor	18.6548	29.66	10	Partial curve; partial efficacy; poor fit	-4.7292	1.1	0.8112	100.8553	130.5153	-2.4	0 0 0 0 0 0 0 0 0 0 0	105.6319	129.5153	131.2549	130.3248	135.5188	126.7724	131.9731	128.8524	131.3171	118.7897	123.0199	105.6319	QC'd by BIOMOL
Inactive			0		-5.0292	0.5	0.7638	99.4713	124.8984	4	0 0 0 0 0 0 0 0 0 0 0	105.1258	123.3984	124.0583	124.1258	126.7698	128.8886	115.0043	117.2859	118.6563	114.7291	113.7455	105.1258	QC'd by BIOMOL
Inactive			0		-4.8792	4.9549	0.3556	108.0889	127.3821	4	0 0 0 0 0 0 0 0 0 0 1	122.6568	127.8821	119.7051	123.7546	126.129	127.4837	140.869	126.0621	124.6664	131.8386	114.3044	122.6568	QC'd by BIOMOL
Inhibitor	2.9566	123.1879	80	Complete curve; high efficacy	-5.5292	2.4729	0.996	5.1699	128.3579	-1.1	0 0 0 0 0 0 0 0 0 0 0	3.9391	127.0278	136.9455	127.2187	128.3678	123.9771	128.7621	125.1775	103.3796	28.8118	10.0921	3.9391	QC'd by BIOMOL
Inactive			0		-7.3292	4.9549	0.5934	123.7394	114.0761	4	0 0 0 0 0 0 0 0 0 0 0	125.9807	114.2394	113.4993	115.7721	112.02	122.4491	122.6875	131.3783	121.119	114.991	125.1942	125.9807	QC'd by BIOMOL
Inhibitor	20.931	115.9159	40	Partial curve; high efficacy	-4.6792	4.095	0.9839	-6.2141	109.7018	-2.1	0 0 0 0 0 0 0 0 0 0 0	1.8264	102.3326	109.3321	111.0097	105.9525	113.0253	111.741	104.4143	112.259	115.1984	86.4588	1.8264	QC'd by BIOMOL
Inhibitor	23.485	123.2844	40	Partial curve; high efficacy	-4.6292	4.095	0.9732	-3.6839	119.6005	-2.1	0 0 0 0 0 0 0 0 0 0 0	6.028	118.9573	114.8015	134.6763	117.9037	122.0677	120.4319	118.1589	114.3861	115.7832	97.3649	6.028	QC'd by BIOMOL
Inhibitor	26.3506	85.7422	20	Partial curve; partial efficacy	-4.5792	4.095	0.9496	29.3503	115.0925	-2.2	0 0 0 0 0 0 0 0 0 0 0	37.6655	113.6502	121.4731	114.9849	121.124	123.2421	113.6478	112.5466	104.9496	110.0254	104.5158	37.6655	QC'd by BIOMOL
Inactive			0		-8.7792	4.5045	0.3654	116.578	130.3587	4	0 0 0 0 0 0 0 0 0 0 0	118.2475	129.8587	119.0907	112.5049	110.8748	117.2771	129.6397	117.8005	119.5805	114.1381	111.2463	118.2475	QC'd by BIOMOL
Inhibitor	23.485	42.9064	10	Single point of activity	-4.6292	1.4641	0.7747	81.8887	124.795	-3	0 0 0 0 0 0 0 0 0 0 0	87.6957	129.1741	120.6003	123.5931	121.6864	131.4859	120.8951	127.972	126.9067	110.4759	118.1015	87.6957	QC'd by BIOMOL
Inactive			0		-4.4292	4.9549	0.7596	82.1012	114.7858	4	0 0 0 0 0 0 0 0 0 0 0	90.2986	111.2858	109.5447	109.1323	113.6561	121.1308	113.3374	119.6768	111.9635	118.8308	116.5083	90.2986	QC'd by BIOMOL
Inactive			0		-5.6292	4.9549	0.8589	126.5698	112.1941	4	0 0 0 0 0 0 0 0 0 0 1	109.1016	112.0698	113.2387	111.8303	110.966	115.3361	112.6138	110.5067	114.1777	130.5598	122.4675	109.1016	QC'd by BIOMOL
Inhibitor	23.485	54.4353	10	Single point of activity	-4.6292	4.095	0.8579	61.9257	116.3611	-3	0 0 0 0 0 0 0 0 0 0 0	66.6132	121.8866	121.2414	107.0351	117.9342	115.5769	119.2954	110.0615	126.8684	108.1809	109.0407	66.6132	QC'd by BIOMOL
Inhibitor	20.931	53.3741	41	Partial curve; partial efficacy	-4.6792	1.21	0.9054	70.9287	124.3028	-2.2	0 0 0 0 0 0 0 0 0 0 0	80.213	126.6342	125.4566	124.6123	125.7355	121.4502	120.569	128.5268	120.4377	108.9805	109.4603	80.213	QC'd by BIOMOL
Inhibitor	16.6261	91.6483	40	Partial curve; high efficacy	-4.7792	1.9887	0.9788	27.4343	119.0826	-2.1	0 0 0 0 0 0 0 0 0 0 0	33.8895	114.5798	121.6271	118.435	112.8436	122.9273	123.0108	123.8331	118.4193	106.3192	77.4242	33.8895	QC'd by BIOMOL
Inhibitor	26.3506	119.3621	40	Partial curve; high efficacy	-4.5792	4.095	0.981	-1.2938	118.0683	-2.1	0 0 0 0 0 0 0 0 0 0 0	9.4122	112.355	110.553	123.6769	121.5658	120.7454	121.2404	112.569	117.7356	122.9751	106.3879	9.4122	QC'd by BIOMOL
Inactive			0		-4.4292	0.6	0.5239	137.6922	111.3426	4	0 0 0 0 0 0 0 0 0 0 0	130.0699	107.6922	116.0296	114.6571	104.0676	110.1221	112.4188	118.5573	116.3412	118.9981	113.1911	130.0699	QC'd by BIOMOL
Inactive			0		-6.5292	4.9549	0.4271	121.6441	113.6891	4	0 0 0 0 0 0 0 0 0 0 1	116.7791	118.6441	114.8133	109.9316	113.1413	114.1381	111.8399	126.9323	111.3752	125.7294	123.4312	116.7791	QC'd by BIOMOL
Inactive			0		-5.1792	1.5579	0.7602	88.4364	119.84	4	0 0 0 0 0 0 0 0 0 0 0	90.0028	123.4664	124.613	110.7386	112.2928	124.778	115.3592	131.2664	112.2305	107.7893	95.21	90.0028	QC'd by BIOMOL
Inhibitor	33.1734	116.7893	10	Single point of activity	-4.4792	4.9549	0.9473	-10.42	106.3692	-3	0 0 0 0 0 0 0 0 0 0 0	8.3456	96.8628	94.8924	108.1568	109.4372	103.8372	113.9726	112.7928	109.5886	99.8421	113.3148	8.3456	QC'd by BIOMOL

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：KB

External ID: CHEMBL968125

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J. Nat. Prod.
Year: 2000
Volume: 63
Issue: 12
First Page: 1638
Last Page: 1640
DOI: 10.1021/np000144r

Target ChEMBL ID: CHEMBL398
ChEMBL Target Name: KB
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment	Data Validity Comment
	IC50				Not Determined
759	IC50	>	759000	nM		Outside typical range
764	IC50	>	764000	nM		Outside typical range
733	IC50	>	733000	nM		Outside typical range
338	IC50	>	338000	nM		Outside typical range
733	IC50	>	733000	nM		Outside typical range
733	IC50	>	733000	nM		Outside typical range
533	IC50	>	533000	nM		Outside typical range
74.3	IC50	=	74300	nM
42.5	IC50	=	42500	nM
586	IC50	>	586000	nM		Outside typical range
734	IC50	>	734000	nM		Outside typical range
685	IC50	>	685000	nM		Outside typical range

HepG2 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-02_Inhibitor_Dose_DryPowder_Activity_Set16

来源：ChEMBL 靶标：Entamoeba histolytica

External ID: CHEMBL968124

Protocol: N/A

Comment: Compounds with activity <= 10uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

Journal: J. Nat. Prod.
Year: 2000
Volume: 63
Issue: 12
First Page: 1638
Last Page: 1640
DOI: 10.1021/np000144r

Target ChEMBL ID: CHEMBL612853
ChEMBL Target Name: Entamoeba histolytica
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment	Data Validity Comment
	IC50				Not Determined
56.2	IC50	=	56200	nM
76.4	IC50	=	76400	nM
147	IC50	=	147000	nM		Outside typical range
135	IC50	=	135000	nM		Outside typical range
90.6	IC50	=	90600	nM
147	IC50	>	147000	nM		Outside typical range
111	IC50	=	111000	nM		Outside typical range
51.2	IC50	=	51200	nM
	IC50				Not Determined
58.6	IC50	=	58600	nM
73.4	IC50	=	73400	nM
75.1	IC50	=	75100	nM

115-53-7 靶点实验数据