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: CHEMBL5106143

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: 2022
Volume: 73
First Page: 128919
Last Page: 128919
DOI: 10.1016/j.bmcl.2022.128919

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
8.09	IC50	=	8090	nM
9.57	IC50	=	9570	nM

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: CHEMBL837693

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2004
Volume: 14
Issue: 18
First Page: 4783
Last Page: 4789
DOI: 10.1016/j.bmcl.2004.06.072

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

Standard Type	Standard Relation	Standard Value	Standard Units
Control	=	14.9	%

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

来源：ChEMBL 靶标：HeLa

External ID: CHEMBL5106144

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: 2022
Volume: 73
First Page: 128919
Last Page: 128919
DOI: 10.1016/j.bmcl.2022.128919

Target ChEMBL ID: CHEMBL399
ChEMBL Target Name: HeLa
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
6.51	IC50	=	6510	nM
5.8	IC50	=	5800	nM

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: CHEMBL837692

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2004
Volume: 14
Issue: 18
First Page: 4783
Last Page: 4789
DOI: 10.1016/j.bmcl.2004.06.072

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

Standard Type	Standard Relation	Standard Value	Standard Units
Control	=	74.7	%

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: CHEMBL837691

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2004
Volume: 14
Issue: 18
First Page: 4783
Last Page: 4789
DOI: 10.1016/j.bmcl.2004.06.072

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

Standard Type	Standard Relation	Standard Value	Standard Units
Control	=	35.3	%

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：824 靶标：

External ID: CYP273

Protocol: Tox21 Assay Protocol Summary:

Two ul of enzyme-substrate mix was dispensed into medium binding white/solid 1536-well plates (Greiner Bio-One North America Inc., Monroe, NC) using a BioRaptr Flying Reagent Dispenser (FRD, Beckman Coulter, Brea, CA). Compounds dissolved in DMSO and positive control (furafyllline) were transferred to the assay plates at 23 nl using a Pintool station (Wako, San Diego, CA). The assay plates were incubated at room temperature for 10 min. Then 2 ul of NADPH regeneration solution was added to each well of the assay plates using an FRD and incubated at room temperature for 1 h. The reaction was stopped by adding 4 ul of detection reagent using an FRD and after 20 min incubation at room temperature the luminescence signal was measured using a ViewLux plate reader (Perkin Elmer, Shelton, CT). Data were expressed as relative luminescence units.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

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-Replicate_1	Potency-Replicate_1	Efficacy-Replicate_1	Activity_Score-Replicate_1	Curve_Description-Replicate_1	Fit_LogAC50-Replicate_1	Fit_HillSlope-Replicate_1	Fit_R2-Replicate_1	Fit_InfiniteActivity-Replicate_1	Fit_ZeroActivity-Replicate_1	Fit_CurveClass-Replicate_1	Excluded_Points-Replicate_1	Max_Response-Replicate_1	Activity at 0.0007781017 uM-Replicate_1	Activity at 0.00212 uM-Replicate_1	Activity at 0.00657 uM-Replicate_1	Activity at 0.017 uM-Replicate_1	Activity at 0.038 uM-Replicate_1	Activity at 0.085 uM-Replicate_1	Activity at 0.191 uM-Replicate_1	Activity at 0.435 uM-Replicate_1	Activity at 1.330 uM-Replicate_1	Activity at 4.074 uM-Replicate_1	Activity at 10.46 uM-Replicate_1	Activity at 23.64 uM-Replicate_1	Activity at 52.95 uM-Replicate_1	Activity at 115.2 uM-Replicate_1	Compound QC-Replicate_1	Phenotype-Replicate_2	Potency-Replicate_2	Efficacy-Replicate_2	Activity_Score-Replicate_2	Curve_Description-Replicate_2	Fit_LogAC50-Replicate_2	Fit_HillSlope-Replicate_2	Fit_R2-Replicate_2
Inactive			0					0	0	4		-3.5643		-2.3504	-2.9312	-2.3657	-2.8224	-2.6018	0.0394	2.8539	-0.9099	-0.8614	-3.0049	-2.5808	-0.7	-3.5643	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-4.9449		-1.1401	-4.8828	1.7278	1.7167	-2.1117	-5.6964	0.3933	0.8939	0.1314	-2.7335	3.195	-4.9521	-4.9449	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		2.7107		-2.1884	1.3985	1.4582	0.7693	-2.4787	1.52	2.8986	0.9702	-0.0253	2.1293	2.7766	1.539	2.7107	QC'd by Enamine	Inactive			0
Inactive			0					0	0	4		-2.1522		-2.3143	-3.894	-2.3698	3.0635	-2.9724	-0.698	1.807	-0.3874	-2.2387	0.0851	-4.1965	3.0171	-2.1522	QC'd by SIGMA	Inactive			0
Inactive			0		-4.3489	2.2526	0.8543	-15.2749	-1.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-14.3957		-1.8486	-1.8251	-1.3415	-0.2999	-5.8043	-1.4625	0.152	0.0394	-2.6869	-2.4228	-2.2664	-9.6519	-14.3957	QC'd by SIGMA	Inactive			0		-4.0989	2.1876	0.881
Inactive			0		-4.3989	1.3443	0.8661	-18.2112	-1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-16.0093		-2.3466	0.8145	0.3878	-0.5249	-2.2045	-0.0596	-0.3675	-2.1137	-2.5302	-0.6582	-8.8446	-8.7305	-16.0093	QC'd by Acros	Inactive			0		-4.1989	1.6266	0.9372
Inactive			0		-4.3713	1.331	0.7782	-33.4439	-3.503	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-29.5366	-4.0189	-0.7745	-2.4487	-0.7353	-13.4714	-1.9963	-2.0808	-1.5803	-2.9931	-5.0804	-13.0346	-7.2628	-16.8143	-29.5366	QC'd by LightBiologicals	Inactive			0		-4.3713	1.2221	0.9463
Inactive			0		-4.1489	1.6266	0.9461	-28.1716	-1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-20.143		-1.7608	-0.2388	0.2248	0.5264	-2.4986	-0.1313	-2.2365	-0.2423	-3.4362	-3.0971	-3.2181	-11.2156	-20.143	QC'd by Enamine	Inhibitor	79.6407	31.4916	10	Partial curve; partial efficacy; poor fit	-4.0989	2.5884	0.988
Inhibitor	79.6407	37.8784	10	Partial curve; partial efficacy; poor fit	-4.0989	2.3332	0.6037	-41.3784	-3.5	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-31.1486		0.0477	-0.2424	-0.1109	-17.1482	-2.6043	0.0987	1.3021	-8.8121	-0.6811	-2.6079	-6.0005	-11.8578	-31.1486	QC'd by LightBiologicals	Inhibitor	70.9799	33.8113	10	Partial curve; partial efficacy; poor fit	-4.1489	1.4787	0.9532
Inactive			0		-4.1489	1.331	0.6595	-35.6335	-1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-26.3612		1.8269	-1.2651	2.0528	-1.3342	-1.1508	-1.3078	-0.329	-8.1235	0.9213	-0.3901	-8.3475	-13.4823	-26.3612	QC'd by LightBiologicals	Inhibitor	63.2609	40.7162	21	Partial curve; partial efficacy	-4.1989	1.5579	0.9889
Inhibitor	31.7055	100.2192	40	Partial curve; high efficacy	-4.4989	1.4163	0.9793	-102.2947	-2.0755	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-88.7975		1.5993	1.9578	-0.4182	-5.9156	-12.3257	-6.8125	0.6301	-0.9357	-7.8675	-21.9718	-39.1747	-68.2733	-88.7975	QC'd by SIGMA	Inhibitor	28.2576	108.4027	40	Partial curve; high efficacy	-4.5489	1.2475	0.9984
Inactive			0		-4.4489	1.5386	0.9285	-23.7863	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-21.4885		2.5819	2.144	-0.9228	1.5778	0.3813	-0.7273	-0.0178	0.4803	2.4385	-0.728	-9.9293	-11.8247	-21.4885	QC'd by SIGMA	Inactive			0		-4.3989	1.6259	0.9598
Inhibitor	9.3337	39.8967	21	Complete curve; partial efficacy	-5.0299	2.0437	0.9899	-39.8967	0	-1.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-36.3129	-0.2423	-0.4463	-0.2999	0.6478	0.3636	1.006	-0.4987	1.2825	-1.1546	-7.8589	-17.895	-35.8398	-36.3129		QC'd by LightBiologicals	Inhibitor	11.7504	56.3884	21	Partial curve; partial efficacy	-4.9299	1.111	0.9845
Inhibitor	31.7055	101.4573	40	Partial curve; high efficacy	-4.4989	1.111	0.9982	-102.7597	-1.3024	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-82.349		-1.7206	-3.1014	-1.0307	-0.462	-0.0614	-0.5481	-3.1286	-4.6801	-13.1432	-23.5612	-42.1146	-67.192	-82.349	QC'd by SIGMA	Inhibitor	25.1846	89.5091	40	Partial curve; high efficacy	-4.5989	1.3723	0.9943
Inactive			0		-4.3989	1.3723	0.9408	-30.7143	-1.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-27.2619		-3.9038	-4.2597	0.9522	0.2767	-0.086	-3.7725	-0.0863	-0.3476	-4.4856	-5.6587	-11.4378	-17.5999	-27.2619	QC'd by Enamine	Inactive			0		-4.3989	1.3723	0.9104
Inhibitor	0.02	91.5374	95	Complete curve; high efficacy	-7.6989	1.21	0.9985	-95.5053	-3.9679	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-96.9758		-10.1145	-26.2532	-42.3865	-67.4835	-79.9456	-90.8539	-91.593	-94.2489	-95.4721	-96.0956	-96.1267	-97.0582	-96.9758	QC'd by SIGMA	Inhibitor	0.1416	94.8402	91	Complete curve; high efficacy	-6.8489	1.21	0.9987
Inhibitor	70.9799	57.4014	21	Partial curve; partial efficacy	-4.1489	1.4641	0.9678	-60.4859	-3.0846	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-45.8227		-1.5241	-1.1304	-2.119	-3.4583	-2.7138	-4.9163	-1.3699	-5.0741	-7.7268	-8.2608	-10.3758	-24.1789	-45.8227	QC'd by TCI	Inhibitor	63.2609	59.3706	21	Partial curve; partial efficacy	-4.1989	1.8265	0.9826
Inhibitor	31.7055	88.4583	40	Partial curve; high efficacy	-4.4989	1.2475	0.9907	-90.0614	-1.6031	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-73.0646		-2.1792	-0.7242	-0.9217	-2.0267	-1.1711	-1.4022	-1.5555	-4.0648	-12.1704	-19.1709	-32.2561	-64.0802	-73.0646	QC'd by SIGMA	Inhibitor	31.7055	86.8385	40	Partial curve; high efficacy	-4.4989	1.111	0.9934
Inhibitor	7.098	99.9448	83	Complete curve; high efficacy	-5.1489	1.3443	0.9949	-102.6257	-2.681	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-98.8687		-2.2636	-1.9377	-0.2674	-0.3864	-3.2139	-8.5636	-4.0834	-14.5383	-36.543	-60.2337	-91.3595	-96.848	-98.8687	QC'd by TCI	Inhibitor	5.6381	99.0727	84	Complete curve; high efficacy	-5.2489	1.6266	0.998
Inhibitor	14.1623	99.522	42	Partial curve; high efficacy	-4.8489	0.7	0.9894	-100.6417	-1.1197	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-88.2822		-1.4919	-2.9847	-0.2649	-1.6478	-3.8502	-2.8959	-7.6423	-18.6375	-36.1235	-44.1844	-53.91	-71.7844	-88.2822	QC'd by SIGMA	Inhibitor	17.8293	95.7742	81	Complete curve; high efficacy	-4.7489	1.21	0.9995

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: CHEMBL5106141

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: 2022
Volume: 73
First Page: 128919
Last Page: 128919
DOI: 10.1016/j.bmcl.2022.128919

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
4.47	IC50	=	4470	nM
6.62	IC50	=	6620	nM

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

来源：ChEMBL 靶标：HOP-62

External ID: CHEMBL1246758

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: 2010
Volume: 45
Issue: 9
First Page: 3870
Last Page: 3884
DOI: 10.1016/j.ejmech.2010.05.041

Target ChEMBL ID: CHEMBL614643
ChEMBL Target Name: HOP-62
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
0.23	GI50	=	230	nM

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: CHEMBL1246756

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: 2010
Volume: 45
Issue: 9
First Page: 3870
Last Page: 3884
DOI: 10.1016/j.ejmech.2010.05.041

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
1.89	GI50	=	1890	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: CHEMBL5538964

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2024
Volume: 264
First Page: 116039
Last Page: 116039
DOI: 10.1016/j.ejmech.2023.116039

Standard Type	Activity Comment
Activity	Not Active

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: CHEMBL5538965

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2024
Volume: 264
First Page: 116039
Last Page: 116039
DOI: 10.1016/j.ejmech.2023.116039

Standard Type	Activity Comment
Activity	Non-Toxic

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: CHEMBL5538966

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2024
Volume: 264
First Page: 116039
Last Page: 116039
DOI: 10.1016/j.ejmech.2023.116039

Standard Type	Activity Comment
Activity	Non-Toxic

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

来源：ChEMBL 靶标：COLO 205

External ID: CHEMBL1247133

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: 2010
Volume: 45
Issue: 9
First Page: 3870
Last Page: 3884
DOI: 10.1016/j.ejmech.2010.05.041

Target ChEMBL ID: CHEMBL614561
ChEMBL Target Name: COLO 205
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
0.19	GI50	=	190	nM

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

来源：ChEMBL 靶标：PC-3

External ID: CHEMBL1247154

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: 2010
Volume: 45
Issue: 9
First Page: 3870
Last Page: 3884
DOI: 10.1016/j.ejmech.2010.05.041

Target ChEMBL ID: CHEMBL390
ChEMBL Target Name: PC-3
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
0.73	GI50	=	730	nM

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: CHEMBL1247162

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: 2010
Volume: 45
Issue: 9
First Page: 3870
Last Page: 3884
DOI: 10.1016/j.ejmech.2010.05.041

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
0.08	GI50	=	80	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: CHEMBL4816097

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: 2021
Volume: 216
First Page: 113316
Last Page: 113316
DOI: 10.1016/j.ejmech.2021.113316

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
0.01	IC50	=	10	nM
0.024	IC50	=	24	nM
0.019	IC50	=	19	nM
0.059	IC50	=	59	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-8

External ID: CHEMBL4816098

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: 2021
Volume: 216
First Page: 113316
Last Page: 113316
DOI: 10.1016/j.ejmech.2021.113316

Target ChEMBL ID: CHEMBL613510
ChEMBL Target Name: HCT-8
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
0.027	IC50	=	27	nM
0.03	IC50	=	30	nM
0.011	IC50	=	11	nM
0.06	IC50	=	60	nM

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

来源：ChEMBL 靶标：Bel-7402

External ID: CHEMBL4816102

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: 2021
Volume: 216
First Page: 113316
Last Page: 113316
DOI: 10.1016/j.ejmech.2021.113316

Target ChEMBL ID: CHEMBL614279
ChEMBL Target Name: Bel-7402
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
0.056	IC50	=	56	nM
0.027	IC50	=	27	nM

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

来源：ChEMBL 靶标：Vero

External ID: CHEMBL4045144

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
Year: 2017
Volume: 25
Issue: 17
First Page: 4835
Last Page: 4844
DOI: 10.1016/j.bmc.2017.07.034

Target ChEMBL ID: CHEMBL391
ChEMBL Target Name: Vero
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
29	GI50	=	29000	nM
	LC50	=	8.4	10'5uM

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

来源：ChEMBL 靶标：T47D

External ID: CHEMBL4034131

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: 2017
Volume: 133
First Page: 69
Last Page: 84
DOI: 10.1016/j.ejmech.2017.03.048

Target ChEMBL ID: CHEMBL614361
ChEMBL Target Name: T47D
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
6.7	IC50	=	6700	nM
4.99	IC50	=	4990	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：HeLa

External ID: CHEMBL4034132

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: 2017
Volume: 133
First Page: 69
Last Page: 84
DOI: 10.1016/j.ejmech.2017.03.048

Target ChEMBL ID: CHEMBL399
ChEMBL Target Name: HeLa
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
0.58	IC50	=	580	nM
50	IC50	>	50000	nM
6.34	IC50	=	6340	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-15

External ID: CHEMBL4034130

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: 2017
Volume: 133
First Page: 69
Last Page: 84
DOI: 10.1016/j.ejmech.2017.03.048

Target ChEMBL ID: CHEMBL612263
ChEMBL Target Name: HCT-15
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
5.35	IC50	=	5350	nM
1.67	IC50	=	1670	nM
3.5	IC50	=	3500	nM

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

来源：ChEMBL 靶标：Vero

External ID: CHEMBL4045130

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
Year: 2017
Volume: 25
Issue: 17
First Page: 4835
Last Page: 4844
DOI: 10.1016/j.bmc.2017.07.034

Target ChEMBL ID: CHEMBL391
ChEMBL Target Name: Vero
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
200	GI50	=	200000	nM

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: CHEMBL4119289

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: 2017
Volume: 80
Issue: 5
First Page: 1421
Last Page: 1427
DOI: 10.1021/acs.jnatprod.6b01096

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
10	IC50	>	10000	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: CHEMBL4119290

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: 2017
Volume: 80
Issue: 5
First Page: 1421
Last Page: 1427
DOI: 10.1021/acs.jnatprod.6b01096

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
10	IC50	>	10000	nM

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: CHEMBL4119283

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: 2017
Volume: 80
Issue: 5
First Page: 1421
Last Page: 1427
DOI: 10.1021/acs.jnatprod.6b01096

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
10	IC50	>	10000	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-8

External ID: CHEMBL958618

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 1990
Volume: 53
Issue: 4
First Page: 932
Last Page: 935
DOI: 10.1021/np50070a022

Target ChEMBL ID: CHEMBL613510
ChEMBL Target Name: HCT-8
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
ED50	=	10	ug ml-1
ED50	=	0.3	ug ml-1

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

来源：ChEMBL 靶标：HeLa

External ID: CHEMBL4009490

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: 2017
Volume: 129
First Page: 186
Last Page: 208
DOI: 10.1016/j.ejmech.2017.02.021

Target ChEMBL ID: CHEMBL399
ChEMBL Target Name: HeLa
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
23.56	IC50	=	23560	nM
28.3	IC50	=	28300	nM

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: CHEMBL1671251

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: 2011
Volume: 46
Issue: 2
First Page: 691
Last Page: 703
DOI: 10.1016/j.ejmech.2010.12.004

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
100	GI50	>	100000	nM

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

来源：ChEMBL 靶标：ATP-dependent translocase ABCB1

External ID: CHEMBL4056329

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
Year: 2017
Volume: 25
Issue: 15
First Page: 4194
Last Page: 4202
DOI: 10.1016/j.bmc.2017.06.015

Target ChEMBL ID: CHEMBL4302
ChEMBL Target Name: P-glycoprotein 1
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
3.42	IC50	=	3420	nM
7.82	IC50	=	7820	nM
27.69	IC50	=	27690	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: CHEMBL4009491

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: 2017
Volume: 129
First Page: 186
Last Page: 208
DOI: 10.1016/j.ejmech.2017.02.021

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
11.92	IC50	=	11920	nM
29.88	IC50	=	29880	nM

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: CHEMBL2340030

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2013
Volume: 62
First Page: 545
Last Page: 555
DOI: 10.1016/j.ejmech.2013.01.027

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

Standard Type	Standard Relation	Standard Value	Standard Units
GI	=	90	%

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

来源：ChEMBL 靶标：HCT-8

External ID: CHEMBL4816105

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: 2021
Volume: 216
First Page: 113316
Last Page: 113316
DOI: 10.1016/j.ejmech.2021.113316

Target ChEMBL ID: CHEMBL613510
ChEMBL Target Name: HCT-8
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
0.221	IC50	=	221	nM
0.106	IC50	=	106	nM

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

来源：ChEMBL 靶标：Bel-7402

External ID: CHEMBL4816103

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: 2021
Volume: 216
First Page: 113316
Last Page: 113316
DOI: 10.1016/j.ejmech.2021.113316

Target ChEMBL ID: CHEMBL614279
ChEMBL Target Name: Bel-7402
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
0.268	IC50	=	268	nM
0.104	IC50	=	104	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: CHEMBL4816104

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2021
Volume: 216
First Page: 113316
Last Page: 113316
DOI: 10.1016/j.ejmech.2021.113316

Standard Type	Standard Relation	Standard Value
Ratio IC50	=	5.3
Ratio IC50	=	6.3
Ratio IC50	=	4.8

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

来源：ChEMBL 靶标：PC-3

External ID: CHEMBL4009494

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: 2017
Volume: 129
First Page: 186
Last Page: 208
DOI: 10.1016/j.ejmech.2017.02.021

Target ChEMBL ID: CHEMBL390
ChEMBL Target Name: PC-3
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
	IC50				Not Determined
	IC50				Not Determined

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

来源：ChEMBL 靶标：ATP-dependent translocase ABCB1

External ID: CHEMBL4056330

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2017
Volume: 25
Issue: 15
First Page: 4194
Last Page: 4202
DOI: 10.1016/j.bmc.2017.06.015

Target ChEMBL ID: CHEMBL4302
ChEMBL Target Name: P-glycoprotein 1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value
FC	=	49.1
FC	=	2.3
FC	=	1

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: CHEMBL4009492

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: 2017
Volume: 129
First Page: 186
Last Page: 208
DOI: 10.1016/j.ejmech.2017.02.021

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
21.81	IC50	=	21810	nM
25.15	IC50	=	25150	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/VCR

External ID: CHEMBL4816107

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: 2021
Volume: 216
First Page: 113316
Last Page: 113316
DOI: 10.1016/j.ejmech.2021.113316

Target ChEMBL ID: CHEMBL4296450
ChEMBL Target Name: K562/VCR
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
0.297	IC50	=	297	nM
0.205	IC50	=	205	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: CHEMBL4009493

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: 2017
Volume: 129
First Page: 186
Last Page: 208
DOI: 10.1016/j.ejmech.2017.02.021

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
15.86	IC50	=	15860	nM
20.11	IC50	=	20110	nM

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

来源：ChEMBL 靶标：PC-3

External ID: CHEMBL1671473

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: 2011
Volume: 46
Issue: 2
First Page: 691
Last Page: 703
DOI: 10.1016/j.ejmech.2010.12.004

Target ChEMBL ID: CHEMBL390
ChEMBL Target Name: PC-3
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
2.1	GI50	=	2100	nM

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

来源：824 靶标：

External ID: ERR985

Protocol: Tox21 Assay Protocol Summary:

The ERR cells were dispensed at 2,000 cells/5 ul/well in 1536-well white plates using a Multidrop dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 6 hours, 23 nL of compounds dissolved in DMSO, positive and negative controls or DMSO only was transferred to the assay plate by a pin tool. The plates were incubated at 37 C for 18 hours. 4 ul/well of One-Glo reagent was added into the assay plates using a Flying Reagent Dispenser. After 30-minute incubation at room temperature, the luminescence intensity in the plates was measured using a ViewLux plate reader.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

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-Replicate_1	Potency-Replicate_1	Efficacy-Replicate_1	Activity_Score-Replicate_1	Curve_Description-Replicate_1	Fit_LogAC50-Replicate_1	Fit_HillSlope-Replicate_1	Fit_R2-Replicate_1	Fit_InfiniteActivity-Replicate_1	Fit_ZeroActivity-Replicate_1	Fit_CurveClass-Replicate_1	Excluded_Points-Replicate_1	Max_Response-Replicate_1	Activity at 0.00170 uM-Replicate_1	Activity at 0.00522 uM-Replicate_1	Activity at 0.013 uM-Replicate_1	Activity at 0.030 uM-Replicate_1	Activity at 0.068 uM-Replicate_1	Activity at 0.153 uM-Replicate_1	Activity at 0.349 uM-Replicate_1	Activity at 1.067 uM-Replicate_1	Activity at 3.267 uM-Replicate_1	Activity at 8.386 uM-Replicate_1	Activity at 18.95 uM-Replicate_1	Activity at 42.46 uM-Replicate_1	Activity at 92.41 uM-Replicate_1	Compound QC-Replicate_1	Phenotype-Replicate_2	Potency-Replicate_2	Efficacy-Replicate_2	Activity_Score-Replicate_2	Curve_Description-Replicate_2	Fit_LogAC50-Replicate_2	Fit_HillSlope-Replicate_2	Fit_R2-Replicate_2
Inactive			0					0	0	4		-2.5265	-7.1483	-6.3353	-8.6464	-2.6851	-3.5589	3.2191	-3.1242	-5.8134	-5.6348	-5.4766	0.4473	-0.0628	-2.5265	QC'd by SIGMA	Inactive			0		-4.2745	1	0.6363
Inactive			0					0	0	4		3.9024	-0.0191	1.09	1.2365	2.3652	0.0037	2.067	0.4851	-0.4224	-1.0393	-0.441	3.1785	0.3462	3.9024	QC'd by SigmaAldrich	Inactive			0
Inactive			0					0	0	4		0.8889	-4.9819	0.187	0.7854	-0.1677	-2.0871	-0.8015	0.2441	0.7043	-8.8028	0.1379	-2.3792	1.8583	0.8889	QC'd by ChemService	Inactive			0		-7.0664	4.9549	0.4482
Inhibitor	50.3905	53.3272	21	Partial curve; partial efficacy	-4.2977	3.0654	0.9802	-53.3433	-0.0161	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-46.8509	-1.3968	-0.749	1.0621	-2.8701	1.0528	3.1218	0.076	0.9249	-0.4984	0.7261	-1.3704	-19.9808	-46.8509	QC'd by SigmaAldrich	Inactive			0
Inhibitor	70.8277	37.7339	10	Partial curve; partial efficacy; poor fit	-4.1498	1.4641	0.7102	-39.7339	-2	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-29.7782	1.0091	-5.7951	2.755	1.2254	-6.929	3.3302	1.728	-8.1392	-0.7165	-6.4259	-8.7096	-8.3826	-29.7782	QC'd by SigmaAldrich	Inhibitor	70.8277	41.8549	10	Single point of activity	-4.1498	4.5045	0.8302
Inhibitor	61.5038	49.9166	21	Partial curve; partial efficacy	-4.2111	3.132	0.892	-53.3018	-3.3852	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-42.2741	-8.1807	-7.6119	0.2332	1.5781	0.1712	1.3858	-3.7535	-3.206	-6.6036	-4.295	0.0288	-15.3692	-42.2741	QC'd by SIGMA	Inactive			0
Inhibitor	52.3841	50.5324	21	Partial curve; partial efficacy	-4.2808	2.4064	0.9534	-51.6847	-1.1523	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-40.2915	-0.3854	-0.0633	0.2042	-1.816	-8.719	-1.0201	0.9052	-1.1643	-1.4537	-2.6853	-2.4432	-20.0028	-40.2915	QC'd by SIGMA	Inhibitor	58.7759	39.5242	21	Partial curve; partial efficacy	-4.2308	1	0.8135
Inactive			0					0	0	4		-9.709	-4.4881	-6.0445	-8.8766	-4.0388	-0.5862	-4.6549	-8.3113	-5.6134	-4.8338	-4.5642	-0.5579	-3.4555	-9.709	QC'd by Alfa Aesar	Inactive			0		-4.1528	3.99	0.694
Inactive			0					0	0	4		1.6647	1.2462	-0.1486	3.9109	3.8536	0.6689	0.332	-0.8572	1.1478	0.2643	0.8285	0.0627	1.3433	1.6647	QC'd by SV Chembiotech	Inactive			0		-4.1637	3.9295	0.6564
Inactive			0		-6.216	4.9549	0.7098	2	-6.4907	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	6.5913	-5.6041	-9.9923	-0.3428	-7.6059	-8.1832	-4.6842	-7.9447	0.116	2.263	0.248	1.1357	0.7748	6.5913	QC'd by SigmaAldrich	Inactive			0
Inactive			0		-4.1664	4.9549	0.6737	-25.7581	-0.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-21.0484	-0.8494	0.9603	-8.2154	0.1139	2.0548	2.6968	1.4161	0.7927	-9.7014	1.1373	2.2368	-2.4398	-21.0484	QC'd by ChemService	Inactive			0		-4.3664	2.3332	0.8792
Inactive			0		-8.5677	3.132	0.6996	0.5	-9.2175	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-0.1871	-8.0979	-1.7231	0.8124	0.2979	1.5936	0.956	-0.576	1.2867	-4.1414	-0.4843	2.0131	0.0104	-0.1871	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		5.0794	0.3757	2.1905	0.5763	0.9227	0.7845	3.4699	4.0496	1.9015	1.3827	3.9634	0.9117	-0.6022	5.0794	QC'd by SIGMA	Inactive			0		-4.9686	2.4064	0.6273
Inactive			0		-6.1607	4.9549	0.5791	5.5	-2.4305	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	7.1812	-3.6421	-0.044	-0.3621	3.4152	-5.3209	-0.5383	-7.8587	2.6368	5.2158	3.699	2.3444	10.6385	7.1812	QC'd by City Chemical	Inhibitor	54.8707	97.999	41	Partial curve; high efficacy	-4.2607	1.7885	0.9628
Inactive			0					0	0	4		-7.623	-2.2142	-5.4178	-2.8594	-1.2478	-3.2961	-1.8162	-3.3949	-3.2651	-2.4468	-13.6012	0.6204	0.0323	-7.623	QC'd by SIGMA	Inactive			0
Inactive			0		-7.1375	4.095	0.3457	0	-4.7001	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-1.0759	-3.7616	-3.6914	-6.6307	-6.3734	-2.2758	-1.4469	-2.0744	0.5601	-2.1426	-0.4933	-0.5764	5.1155	-1.0759	QC'd by SIGMA	Inactive			0		-4.5875	3.2975	0.926
Inactive			0		-6.9227	0.3	0.6696	9.5	-12.3179	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	10.1368	-8.154	-8.9165	-0.0326	-1.7004	-6.7586	4.0282	-0.7594	2.5751	-1.1314	-0.7226	9.2598	6.414	10.1368	QC'd by SIGMA	Activator	26.7516	74.0827	0	Partial curve; high efficacy	-4.5727	2.1876	0.9777
Inactive			0		-8.3164	4.9549	0.3624	1	-4.0069	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	0.262	-4.0475	1.1113	-0.8286	0.4632	2.6063	0.5931	1.4218	0.5483	-1.2386	1.8147	1.7028	2.4648	0.262	QC'd by SIGMA	Inactive			0		-8.8164	4.9549	0.6203
Inactive			0		-4.8607	0.5	0.8271	24	-3.3435	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	0.3215	-3.1196	-2.8382	-4.3087	-0.9342	-1.4068	0.1964	-2.2552	5.2184	6.3424	5.1621	10.1731	16.844	0.3215	QC'd by LKT Lab	Activator	9.7576	33.897	0	Complete curve; partial efficacy	-5.0107	3.0654	0.9367
Inactive			0		-7.8285	0.7	0.7574	22.5	-4	4	1 0 0 0 0 0 0 0 0 0 0 0 0 0 1	3.8324	12.6816	4.0226	14.5744	4.4281	20.6509	14.839	22.3284	22.2469	20.3622	23.8608	20.3253	22.2331	3.8324	QC'd by SIGMA	Inactive			0		-4.4285	0.8	0.8451

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

来源：824 靶标：

External ID: ERR504

Protocol: Assay Protocol Summary:

The ERR cells were dispensed at 2,000 cells/5 ul/well in 1536-well white plates using a Multidrop dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 6 hours, 23 nL of compounds dissolved in DMSO, positive and negative controls or DMSO only was transferred to the assay plate by a pin tool. The plates were incubated at 37 C for 18 hours. 4 ul/well of One-Glo reagent was added into the assay plates using a Flying Reagent Dispenser. After 30-minute incubation at room temperature, the luminescence intensity in the plates was measured using a ViewLux plate reader.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

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 activators are ranked higher than compounds that showed apparent inhibition.
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-Replicate_1	Potency-Replicate_1	Efficacy-Replicate_1	Activity_Score-Replicate_1	Curve_Description-Replicate_1	Fit_LogAC50-Replicate_1	Fit_HillSlope-Replicate_1	Fit_R2-Replicate_1	Fit_InfiniteActivity-Replicate_1	Fit_ZeroActivity-Replicate_1	Fit_CurveClass-Replicate_1	Excluded_Points-Replicate_1	Max_Response-Replicate_1	Activity at 0.0000545120 uM-Replicate_1	Activity at 0.0001296300 uM-Replicate_1	Activity at 0.0003002588 uM-Replicate_1	Activity at 0.0006197232 uM-Replicate_1	Activity at 0.00170 uM-Replicate_1	Activity at 0.00522 uM-Replicate_1	Activity at 0.013 uM-Replicate_1	Activity at 0.030 uM-Replicate_1	Activity at 0.068 uM-Replicate_1	Activity at 0.153 uM-Replicate_1	Activity at 0.349 uM-Replicate_1	Activity at 1.067 uM-Replicate_1	Activity at 3.267 uM-Replicate_1	Activity at 8.386 uM-Replicate_1	Activity at 18.95 uM-Replicate_1	Activity at 42.46 uM-Replicate_1	Activity at 92.41 uM-Replicate_1	Compound QC-Replicate_1	Phenotype-Replicate_2	Potency-Replicate_2	Efficacy-Replicate_2	Activity_Score-Replicate_2	Curve_Description-Replicate_2	Fit_LogAC50-Replicate_2	Fit_HillSlope-Replicate_2	Fit_R2-Replicate_2
Activator	0.7696	18.5411	10	Partial curve; partial efficacy; poor fit	-6.1137	0.4	0.4771	20	1.4589	2.4	0 0 0 0 0 0 0 0 0 0 1 1 1 1 1	8.4354					2.6029	7.1655	6.9842	6.7757	6.2358	4.3989	3.7274	14.1083	6.1044	12.3491	6.2871	0.2404	8.4354	QC'd by SIGMA	Inactive			0		-7.4637	1.1	0.4107
Activator	0.0015	18.5	44	Complete curve; partial efficacy	-8.8137	4.9549	0.8457	16.5	-2	1.2	0 0 0 0 0 0 0 0 0 0 0 1 0 1 1	12.7633					8.5203	16.0299	18.9608	14.6102	14.5697	14.668	15.4845	19.3404	17.4052	15.4357	16.7487	4.7768	12.7633	QC'd by Acros	Inactive			0
Inactive			0							4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-11.453					8.5382	8.6062	9.1317	9.5491	10.7559	11.4375	6.4679	11.2755	10.1304	9.2129	7.3275	-0.1191	-11.453	QC'd by SIGMA	Inactive			0		-4.3642	2.4064	0.8668
Inactive			0					0	0	4		17.4348					9.8406	4.7314	3.8937	17.4306	4.7339	2.7174	1.7994	21.1422	16.615	18.7921	3.3223	3.1342	17.4348	QC'd by Sigma DiscoveryCPR	Inactive			0
Inactive			0					0	0	4		17.4159					9.1194	6.7603	-2.3942	4.5125	-5.0769	1.7171	2.6881	20.5257	0.1137	21.134	-0.0935	0.757	17.4159	QC'd by Enamine	Inactive			0		-4.4637	2.3531	0.6137
Inactive			0		-8.5137	2.4064	0.3414	6.5	-2.8693	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	9.2286					-0.7929	4.8651	4.648	9.8225	6.7968	4.6274	3.8821	11.0652	10.4707	6.4923	0.8715	-0.741	9.2286	QC'd by SIGMA	Inactive			0
Inhibitor	3.0638	24.5116	0	Complete curve; partial efficacy; poor fit	-5.5137	4.9549	0.4049	-18.6146	5.897	-1.4	0 0 0 1 1 0 0 0 0 0 0 0 0 0 0	-11.6821					-3.0387	21.1044	-20.784	23.7169	-18.2073	10.9846	9.0415	14.7886	-15.2892	-21.1562	-17.0848	-22.0042	-11.6821	QC'd by SIGMA	Inactive			0
Activator	0.0019	35.2426	10	Complete curve; partial efficacy; poor fit	-8.7142	4.9549	0.5466	29.4733	-5.7692	1.4	0 0 0 0 0 0 0 0 0 0 0 1 1 1 1	-35.0598					10.3988	31.2962	28.1515	36.8938	4.8468	29.6891	33.2691	31.7808	35.4986	22.0248	4.7913	-29.1164	-35.0598	QC'd by SIGMA	Inactive			0		-4.3142	3.5117	0.6226
Inactive			0					0	0	4		-0.3161					4.4769	3.9864	0.7797	2.232	1.4874	4.1699	0.4369	0.0747	0.8068	0.3965	-3.2133	-3.9851	-0.3161	QC'd by SIGMA	Inactive			0		-4.7137	4.9549	0.3304
Inhibitor	54.4827	33.5053	0	Partial curve; high efficacy	-4.2637	3.9295	0.9608	-34.0053	-0.5	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-30.0044					0.5084	0.4104	-0.8948	-3.2842	-0.4284	0.0932	-3.308	-1.8204	0.5645	1.256	1.479	-9.8714	-30.0044	QC'd by Sigma DiscoveryCPR	Inhibitor	68.5896	49.0041	0	Single point of activity	-4.1637	4.5045	0.9035
Inactive			0		-6.3137	4.9549	0.4022	0.5	-2.8543	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-2.9062					-1.4202	0.2852	-3.8028	-4.0452	-3.8452	-3.7145	-3.8055	0.6374	1.3343	1.7137	-3.2839	0.5803	-2.9062	QC'd by MP Biomedicals	Inactive			0
Inhibitor	61.1306	58.8812	0	Partial curve; high efficacy	-4.2137	3.1925	0.9781	-59.7265	-0.8453	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-47.5201					-0.605	-1.4306	-2.7189	-0.8465	-0.0963	-1.1087	-1.5529	0.5068	-0.225	-0.0391	-7.585	-12.7325	-47.5201	QC'd by SIGMA	Inhibitor	61.1306	69.9994	0	Partial curve; partial efficacy	-4.2137	3.99	0.9846
Inhibitor	48.5084	55.4137	0	Partial curve; high efficacy	-4.3142	3.0654	0.992	-53.9767	1.437	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-46.9521					1.5925	0.5164	-0.9419	0.6401	0.7365	2.1078	1.9257	2.7173	0.2397	3.6782	-1.5898	-20.1662	-46.9521	QC'd by SIGMA	Inhibitor	54.4273	80.6877	0	Partial curve; high efficacy	-4.2642	2.4729	0.9773
Inactive			0					0	0	4		1.192					0.359	-0.3975	-0.25	1.0086	-0.111	1.1521	0.6186	1.1885	-1.4578	0.6853	-0.9212	0.602	1.192	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		0.2182	-3.0991	-1.9315	1.3572	-2.4263	1.5519	0.1835	-0.6848	0.605	-0.3437	-2.1085	-0.7464	0.0599	1.7243	0.2182				QC'd by LightBiologicals	Inactive			0
Activator	68.5896	30.2101	10	Single point of activity	-4.1637	3.2475	0.9233	30	-0.2101	3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	21.8495					-0.3001	-1.0271	-2.0701	-0.0177	0.9745	0.4274	-1.8475	-0.9875	-0.0095	3.4911	2.806	3.965	21.8495	QC'd by SIGMA	Inactive			0		-4.4637	1.9282	0.7837
Activator	17.2289	23.9587	20	Partial curve; partial efficacy	-4.7637	0.6	0.7544	24	0.0413	2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-1.9988					0.3004	0.8704	-1.6322	0.276	6.3859	-0.8014	1.7783	4.0252	10.3181	6.4332	8.4946	18.8419	-1.9988	QC'd by LightBiologicals	Activator	24.3365	35.9743	10	Single point of activity	-4.6137	4.095	0.8673
Inactive			0					0	0	4		0.8624					-0.4215	-2.3373	-2.4356	0.2408	-1.7669	0.8666	-1.7395	-2.0022	-1.4521	-1.4395	-0.981	-0.5389	0.8624	QC'd by LightBiologicals	Inactive			0		-4.5137	4.9549	0.8869
Inactive			0		-4.1137	4.9549	0.6549	9	0.0397	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	6.5998					-0.8326	-1.8287	-1.0839	1.3027	1.0389	1.2233	0.8178	0.8549	-1.3724	0.0375	0.7391	0.1905	6.5998	QC'd by SIGMA	Inactive			0		-4.5637	4.9549	0.8448
Inactive			0		-4.5637	4.5045	0.477	4.5	-1.137	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-3.7168					-1.8447	-2.9517	-3.0308	-1.8846	-0.4898	2.2361	-1.7012	-0.2024	-2.7129	-0.6292	-0.3211	3.7485	-3.7168	QC'd by SIGMA	Inactive			0		-4.1137	4.9549	0.7344

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：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：K562/A02

External ID: CHEMBL5348026

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: 2023
Volume: 249
First Page: 115150
Last Page: 115150
DOI: 10.1016/j.ejmech.2023.115150

Target ChEMBL ID: CHEMBL4296448
ChEMBL Target Name: K562/A02
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
5.1	IC50	=	5100	nM
5.31	IC50	=	5310	nM

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

来源：824 靶标：N/A

External ID: ERR163

Protocol: Tox21 Assay Protocol Summary:

The ERR cells were dispensed at 2,000 cells/5 ul/well in 1536-well white plates using a Multidrop dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 6 hours, 23 nL of compounds dissolved in DMSO, positive and negative controls or DMSO only was transferred to the assay plate by a pin tool. The plates were incubated at 37 C for 17.5 hours. 1 ul/well of CellTiter-Fluor reagent was added into the assay plates using a Flying Reagent Dispenser. After 30-minute incubation at 37 C/5% CO2, the fluorescence intensity in the plates was measured using a ViewLux plate reader.

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. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

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-Replicate_1	Potency-Replicate_1	Efficacy-Replicate_1	Activity_Score-Replicate_1	Curve_Description-Replicate_1	Fit_LogAC50-Replicate_1	Fit_HillSlope-Replicate_1	Fit_R2-Replicate_1	Fit_InfiniteActivity-Replicate_1	Fit_ZeroActivity-Replicate_1	Fit_CurveClass-Replicate_1	Excluded_Points-Replicate_1	Max_Response-Replicate_1	Activity at 0.0006197232 uM-Replicate_1	Activity at 0.00170 uM-Replicate_1	Activity at 0.00522 uM-Replicate_1	Activity at 0.013 uM-Replicate_1	Activity at 0.030 uM-Replicate_1	Activity at 0.068 uM-Replicate_1	Activity at 0.153 uM-Replicate_1	Activity at 0.349 uM-Replicate_1	Activity at 1.067 uM-Replicate_1	Activity at 3.267 uM-Replicate_1	Activity at 8.386 uM-Replicate_1	Activity at 18.95 uM-Replicate_1	Activity at 42.46 uM-Replicate_1	Activity at 92.41 uM-Replicate_1	Activity at 240.3 uM-Replicate_1	Compound QC-Replicate_1	Phenotype-Replicate_2	Potency-Replicate_2	Efficacy-Replicate_2	Activity_Score-Replicate_2	Curve_Description-Replicate_2	Fit_LogAC50-Replicate_2	Fit_HillSlope-Replicate_2	Fit_R2-Replicate_2
Inactive			0					0	0	4		3.0633	-0.7541	2.139	1.5904	-0.3839	-1.1415	-0.3972	0.3007	-0.9756	2.1754	0.8962	-0.7077	5.6714	3.0633			QC'd by ACC	Inactive			0		-4.4751	1	0.3403
Inactive			0		-4.4751	2.5884	0.566	8.5	-0.3508	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	5.8648	0.1037	-0.8896	-0.4598	-1.8657	0.6293	0.1186	0.46	1.3225	-4.0423	-0.7584	-0.2693	1.6175	5.8648			QC'd by ACC	Inactive			0		-4.8751	0.9641	0.6959
Inconclusive	26.6032	43.9284	10	Partial curve; high efficacy	-4.5751	1.7529	0.9508	42	-1.9284	2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	32.0411	-4.9403	0.1803	-1.7907	-1.0484	0.7187	-2.0655	-1.6464	-0.9268	-3.163	-1.6957	7.8056	12.2753	32.0411			QC'd by ACC	Inconclusive	14.9601	43.8628	10	Partial curve; partial efficacy	-4.8251	1.9673	0.9669
Inactive			0		-4.7751	1.1705	0.4648	7	-2.0905	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	5.8087	-2.6379	-0.128	-0.3535	-5.6458	0.0357	0.6444	-4.5926	-6.7421	-1.9435	-0.9486	1.9843	1.1735	5.8087			QC'd by ACC	Inactive			0		-9.1251	4.9549	0.3263
Inactive			0					0	0	4		1.4256		1.1857	0.6535	6.0482	0.3928	6.3477	5.0726	5.427	2.9261	0.0415	0.3484	3.0231	-0.0345	1.4256		QC'd by RTI	Inactive			0
Inactive			0					0	0	4		-1.8858		2.3505	7.0919	0.3314	3.3965	-1.3468	4.203	-0.8178	-0.3747	-1.0629	9.6715	-2.4181	-0.776	-1.8858		QC'd by RTI	Inactive			0
Inactive			0							4		10.1901		8.956	10.3255	12.639	11.8109	13.6999	9.6249	5.6696	8.6878	12.3063	13.5128	15.9173	8.5625	10.1901		QC'd by RTI	Inactive			0
Inactive			0					0	0	4		-0.4136		4.053	-1.4461	1.8517	1.2111	4.0652	3.0929	0.8128	0.9314	0.5931	-2.1242	2.4304	-0.681	-0.4136		QC'd by RTI	Inactive			0
Inactive			0					0	0	4		0.842			-0.4754	2.8675	2.2569	0.4215	-1.5297	-2.0767	3.6206	0.9619	-1.502	5.0294	1.288	-1.4499	0.842	QC'd by RTI	Inactive			0
Inconclusive	0.002	15.5	10	Complete curve; partial efficacy; poor fit	-8.7053	4.5045	0.7956	14	-1.5	1.4	0 0 0 0 0 0 0 0 0 0 0 1 1 0 1	-9.1644		0.6939	13.9156	11.4367	16.1392	11.3249	15.4164	15.9949	11.1576	14.7957	12.4153	11.2959	13.1797	-9.1644		QC'd by RTI	Inactive			0		-4.1053	4.9549	0.806
Inactive			0					0	0	4		-6.7548		0.2459	-1.6053	2.3413	0.7391	3.9972	-1.3651	-1.7233	-3.4099	-1.71	1.5906	-2.2933	4.2594	-6.7548		QC'd by RTI	Cytotoxic	74.3514	33.636	20	Partial curve; partial efficacy; poor fit	-4.1287	4.045	0.7048
Cytotoxic	40.4216	73.9909	40	Partial curve; high efficacy	-4.3934	2.2526	0.9604	-70.1701	3.8208	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-61.0931		2.0356	4.924	12.4906	4.2271	4.2682	6.2075	0.1594	-0.9568	5.6333	0.0103	-1.2879	-37.614	-61.0931		QC'd by RTI	Cytotoxic	50.8878	83.2807	41	Partial curve; high efficacy	-4.2934	2.4064	0.9709
Cytotoxic	69.1718	80.0513	41	Partial curve; high efficacy	-4.1601	4.5045	0.9543	-74.3944	5.6568	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-62.6734		3.7242	7.2913	8.589	5.0839	8.4831	9.0236	6.0047	2.8123	2.4747	4.9736	3.2009	-4.4556	-62.6734		QC'd by RTI	Cytotoxic	69.1718	70.8751	20	Single point of activity	-4.1601	4.9549	0.9592
Inactive			0					0	0	4		5.137		3.1878	5.2148	5.164	4.9645	4.2219	-0.3364	2.4343	6.5781	5.7413	3.0625	4.2069	4.8661	5.137		QC'd by RTI	Inactive			0
Cytotoxic	78.8241	37.5456	20	Single point of activity	-4.1033	4.9549	0.8973	-36.5456	1	-3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-29.2047		2.5223	0.1141	0.25	0.7493	-2.2911	-0.3071	-0.8686	4.6455	-1.007	-1.824	3.8968	4.0876	-29.2047		QC'd by RTI	Cytotoxic	78.8241	34.7198	20	Partial curve; partial efficacy; poor fit	-4.1033	4.9549	0.8207
Cytotoxic	54.8947	39.2786	40	Partial curve; high efficacy	-4.2605	3.132	0.9761	-38.2786	1	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-33.1488		-1.3104	1.1232	1.8921	-0.7228	1.24	0.1185	0.5302	2.33	0.6595	0.2121	2.9868	-14.3497	-33.1488		QC'd by RTI	Cytotoxic	54.8947	61.3622	21	Partial curve; partial efficacy	-4.2605	2.1876	0.9745
Inactive			0					0	0	4		3.1423		3.2191	5.8769	-1.7146	-0.4681	-0.2604	4.1168	7.4309	1.9855	2.0833	1.9455	1.2669	-1.2978	3.1423		QC'd by RTI	Inactive			0
Inactive			0					0	0	4		-2.7794		5.3339	2.168	-2.2813	-0.6736	-2.0788	-16.8916	2.2401	3.5698	-1.0074	4.0297	3.9198	-1.0474	-2.7794		QC'd by RTI	Inactive			0		-4.7959	0.4	0.487
Inactive			0					0	0	4		-0.8836		0.1899	4.0271	5.7421	-2.121	0.1565	1.5172	6.9569	2.3284	1.2749	2.7606	3.9354	2.593	-0.8836		QC'd by RTI	Inactive			0
Inactive			0		-6.9641	1	0.3333	-0.776	3	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	3.2441		2.1398	2.3192	5.4516	2.7289	-2.1392	3.4719	0.2244	-0.6655	-1.8857	0.939	1.8723	-2.3134	3.2441		QC'd by RTI	Inactive			0

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: CHEMBL4251974

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: 2017
Volume: 136
First Page: 603
Last Page: 618
DOI: 10.1016/j.ejmech.2017.05.050

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
20	IC50	>	20000	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/A02

External ID: CHEMBL4056360

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2017
Volume: 25
Issue: 15
First Page: 4194
Last Page: 4202
DOI: 10.1016/j.bmc.2017.06.015

Target ChEMBL ID: CHEMBL4296448
ChEMBL Target Name: K562/A02
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
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM

25316-40-9 靶点实验数据