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：ChEMBL 靶标：Alpha-1A adrenergic receptor

External ID: CHEMBL643627

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: 1983
Volume: 26
Issue: 2
First Page: 194
Last Page: 203
DOI: 10.1021/jm00356a014

Target ChEMBL ID: CHEMBL1907610
ChEMBL Target Name: Adrenergic receptor alpha-1
ChEMBL Target Type: PROTEIN FAMILY - Target is a group of closely related proteins
Relationship Type: H - Homologous protein target assigned
Confidence: Multiple homologous protein targets may be assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.013	IC50	=	13	nM
1	IC50	>	1000	nM
0.48	IC50	=	480	nM
0.895	IC50	=	895	nM
1	IC50	>	1000	nM
0.11	IC50	=	110	nM
0.023	IC50	=	23	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: CHEMBL4711139

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2020
Volume: 208
First Page: 112769
Last Page: 112769
DOI: 10.1016/j.ejmech.2020.112769

Standard Type	Standard Relation	Standard Value	Standard Units
Stability	=	0.03	%
Stability	=	96	%

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：Rattus norvegicus

External ID: CHEMBL776677

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1993
Volume: 36
Issue: 10
First Page: 1509
Last Page: 1510
DOI: 10.1021/jm00062a028

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Decrease	=	39.9	%

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

来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School 靶标：Burkholderia multivorans

External ID: HMS1625

Protocol: The fix-reporter plasmid was conjugated into this strain which the stably integrates into the chromosome using the mini-Tn7 system (PMID: 15908923). This plasmid consists of the fixK promoter, which is a target of the fixLJ pathway driving expression of GFP.
The day before screen an overnight culture of B. multivorans strain VC7102, with fix reporter, is set up in tryptic soy broth (TSB) at 37 degrees C with shaking. The day of the screen the overnight culture is diluted 1:100 in fresh tryptic soy broth.
The day of the screen, 30 microL of tryptic soy broth (TSB) is pipetted into columns 1-22 of a 384-well plate (Corning 3764) using the Combi multidrop dispenser. To column 24, 30 microL of TSB containing 78 microM of Benserazide TSB is added for a positive control. To column 23, 30 microL of TSB containing with DMSO (0.078% v/v in TSB) is added for a negative control. 300 nL of each compound are pin-transferred to each plate. For every compound plate 2 replicate assay plates are set up. 30 microL of the 1:100 diluted-B. multivorans strain VC7102 is added to each well using the Combi. Initial OD600 and GFP are measured using the PerkinElmer EnVision. Plates are stacked 5 high, covered with lids and incubated at 37 degrees C overnight (~18 h).
The following day, assay plates are read using a PerkinElmer EnVision (600 nm filter and GFP).
Positive control: Benserazide 39 microM in column 24 (No positive control was used for plates 2089 & 2090; Plates 2091-2093: columns 1 & 24)
Negative control: DMSO 300 nL/well in column 23 (For plates 2089 & 2090 negative controls were located in columns 2 & 24; plates 2091-2093: columns 2 & 23)

Comment: Analysis method:
For each compound well, the initial GFP value was subtracted from overnight GFP value to calculate the deltaGFP. The mean and standard deviation of the negative control wells deltaGFP (column 23) on both replicate plates was calculated. Wells with replicate average deltaGFP at least 3 standard deviations above the plate negative control deltaGFP average were scored as potential positives.

To determine activity scores, Z-scores were calculated for each replicate separately based on the replicate negative control deltaGFP plate average and standard deviation. The replicate average deltaGFP Z-scores were used for activity scores, with activity score of 100 set to Z-score = 4 and activity score = 0 (no activity) set to Z-score = 0. Z-scores > 4 were considered activity score = 100, and Z-scores < 0 were considered activity score = 0.

Avg_deltaGFP_Z-score	Absorbance_T0_A	GFP_T0_A	Absorbance_T0_B	GFP_T0_B	Absorbance_A	GFP_A	Absorbance_B	GFP_B	deltaGFP_A	deltaGFP_B	Avg_deltaGFP	deltaGFP_A_Z-score	deltaGFP_B_Z-score
-1.27	0.058	2540356	0.057	2547765	0.323	2653767	0.324	2670642	113411	122877	118144	-1.02538	-1.51489
0.67	0.06	2426612	0.06	2412710	0.332	2588935	0.334	2587049	162323	174339	168331	0.387734	0.95318
-0.33	0.059	2520773	0.059	2509075	0.354	2673282	0.353	2672667	152509	163592	158050	-0.303321	-0.354548
1	0.059	2468903	0.06	2466127	0.341	2639381	0.343	2657312	170478	191185	180832	0.740141	1.26456
0.74	0.106	2047221	0.107	2046542	0.568	2660762	0.571	2649109	613541	602567	608054	0.543696	0.932316
-0.66	0.092	2123400	0.091	2148341	0.529	2717562	0.527	2686607	594162	538266	566214	-0.115128	-1.20669
-2.8	0.084	2199147	0.086	2231265	0.513	2727386	0.51	2708166	528239	476901	502570	-2.3563	-3.24802
-1.96	0.11	2144558	0.109	2153923	0.5	2687675	0.492	2666280	543117	512357	527737	-1.8505	-2.06856
-1.14	0.104	2099367	0.101	2142517	0.523	2681778	0.518	2664243	582411	521726	552068	-0.514625	-1.7569
-1.27	0.06	2163951	0.06	2189032	0.479	2724714	0.479	2724846	560763	535814	548288	-1.25059	-1.28825
0.44	0.112	2063589	0.11	2102127	0.548	2685220	0.536	2678343	621631	576216	598924	0.818731	0.0557383
-2.91	0.08	2158004	0.079	2170268	0.457	2669594	0.457	2657682	511590	487414	499502	-2.92231	-2.8983
-0.49	0.095	2076005	0.096	2131985	0.526	2666805	0.524	2683829	590800	551844	571322	-0.229425	-0.755007
-0.9	0.062	2090554	0.062	2141637	0.497	2673509	0.491	2677205	582955	535568	559262	-0.496131	-1.29644
-0.25	0.116	2079590	0.115	2121566	0.524	2677549	0.525	2680407	597959	558841	578400	0.0139578	-0.522249
-2.52	0.062	2255876	0.061	2287219	0.513	2783828	0.509	2781307	527952	494088	511020	-2.36606	-2.67629
-0.99	0.065	2156875	0.064	2185148	0.514	2718354	0.514	2737090	561479	551942	556710	-1.22625	-0.751747
0.2	0.076	2248749	0.074	2236287	0.498	2854236	0.494	2844008	605487	607721	606604	0.425044	-0.0214336
-0.39	0.059	2155193	0.061	2158543	0.53	2739701	0.526	2750103	584508	591560	588034	-0.243403	-0.538384
2.08	0.08	2151673	0.079	2156007	0.528	2802359	0.525	2836180	650686	680173	665430	1.86521	2.29612

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

来源：ChEMBL 靶标：Cytochrome P450 2C9

External ID: CHEMBL4478999

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2016
Volume: 26
Issue: 16
First Page: 4003
Last Page: 4006
DOI: 10.1016/j.bmcl.2016.06.088

Target ChEMBL ID: CHEMBL3397
ChEMBL Target Name: Cytochrome P450 2C9
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	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	0.6
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
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：Cytochrome P450 3A4

External ID: CHEMBL4479000

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2016
Volume: 26
Issue: 16
First Page: 4003
Last Page: 4006
DOI: 10.1016/j.bmcl.2016.06.088

Target ChEMBL ID: CHEMBL340
ChEMBL Target Name: Cytochrome P450 3A4
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	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
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：Rattus norvegicus

External ID: CHEMBL776162

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1992
Volume: 35
Issue: 6
First Page: 1076
Last Page: 1092
DOI: 10.1021/jm00084a013

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Change	=	115	%
Change	=	-55	%

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL615880

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: 1997
Volume: 7
Issue: 22
First Page: 2857
Last Page: 2862
DOI: 10.1016/S0960-894X(97)10089-0

Target ChEMBL ID: CHEMBL273
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.037	IC50	=	37	nM
1	IC50	>	1000	nM

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL5146493

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: 2022
Volume: 233
First Page: 114218
Last Page: 114218
DOI: 10.1016/j.ejmech.2022.114218

Target ChEMBL ID: CHEMBL214
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
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
0.25119	Ki	=	251.19	nM

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL4366764

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: 2019
Volume: 178
First Page: 740
Last Page: 751
DOI: 10.1016/j.ejmech.2019.06.022

Target ChEMBL ID: CHEMBL214
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
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
5.311	Ki	=	5311	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: CHEMBL1023026

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2009
Volume: 52
Issue: 6
First Page: 1693
Last Page: 1700
DOI: 10.1021/jm801441s

Standard Type	Standard Relation	Standard Value
pKa	=	3.55
pKa	=	9.64
pKa	=	10.2
pKa	=	7.96
pKa	=	10.41
pKa	=	7.8
pKa	=	9.02
pKa	=	89
pKa	=	8.63
pKa	=	9.59
pKa	=	10
pKa	=	9.7
pKa	=	8.04
pKa	=	6.73
pKa	=	9.68
pKa	=	9.9
pKa	=	7.79
pKa	=	5.44
pKa	=	10.8
pKa	=	10.6

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: CHEMBL1023023

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2009
Volume: 52
Issue: 6
First Page: 1693
Last Page: 1700
DOI: 10.1021/jm801441s

Standard Type	Standard Relation	Standard Value
LogD	=	3.64
LogD	=	1.4
LogD	=	3
LogD	=	3.48
LogD	=	2.8
LogD	=	2.7
LogD	=	2.49
LogD	=	4.4
LogD	=	1.71
LogD	=	0
LogD	<	0
LogD	=	1.9
LogD	=	1.77
LogD	=	4.1
LogD	=	2.99
LogD	<	0
LogD	=	1
LogD	=	2.3
LogD	=	3.38
LogD	<	0

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: CHEMBL1023024

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2009
Volume: 52
Issue: 6
First Page: 1693
Last Page: 1700
DOI: 10.1021/jm801441s

Standard Type	Standard Relation	Standard Value
LogP	=	1.22
LogP	=	4.36
LogP	=	0.92
LogP	=	3.42
LogP	=	2.08
LogP	=	3.57
LogP	=	3.48
LogP	=	4.57
LogP	=	3.6
LogP	=	4.36
LogP	=	2.74
LogP	=	3.53
LogP	=	1.68
LogP	=	4.75
LogP	=	5.36
LogP	=	4.65
LogP	=	4.61
LogP	=	2.52
LogP	=	2.86
LogP	=	2.09

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: CHEMBL851135

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1990
Volume: 33
Issue: 11
First Page: 2976
Last Page: 2981
DOI: 10.1021/jm00173a012

Standard Type	Standard Relation	Standard Value
Therapeutic index	=	2.1
Therapeutic index	=	0.7
Therapeutic index	=	1.4
Therapeutic index	=	5.6

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

来源：ChEMBL 靶标：Cytochrome P450 2D6

External ID: CHEMBL4479083

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2016
Volume: 26
Issue: 16
First Page: 4003
Last Page: 4006
DOI: 10.1016/j.bmcl.2016.06.088

Target ChEMBL ID: CHEMBL289
ChEMBL Target Name: Cytochrome P450 2D6
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	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
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: CHEMBL851134

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1990
Volume: 33
Issue: 11
First Page: 2976
Last Page: 2981
DOI: 10.1021/jm00173a012

Standard Type	Standard Relation	Standard Value
Therapeutic index	=	0.6
Therapeutic index	=	0.8

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: CHEMBL1023027

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2009
Volume: 52
Issue: 6
First Page: 1693
Last Page: 1700
DOI: 10.1021/jm801441s

Standard Type	Standard Relation	Standard Value
LogP	=	1.39
LogP	=	4.13
LogP	=	1.64
LogP	=	1.88
LogP	=	2.99
LogP	=	3.48
LogP	=	4.1
LogP	=	4.39
LogP	=	2.78
LogP	=	3.67
LogP	=	1.26
LogP	=	4.74
LogP	=	3.79
LogP	=	4.69
LogP	=	2.65
LogP	=	1.83
LogP	=	3.39
LogP	=	3
LogP	=	3.12
LogP	=	1.68

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: CHEMBL851136

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1990
Volume: 33
Issue: 11
First Page: 2976
Last Page: 2981
DOI: 10.1021/jm00173a012

Standard Type	Standard Relation	Standard Value
Therapeutic index	=	2.9
Therapeutic index	=	5.3
Therapeutic index	=	0.4
Therapeutic index	=	1.8

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL616610

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1996
Volume: 39
Issue: 20
First Page: 4036
Last Page: 4043
DOI: 10.1021/jm960329o

Target ChEMBL ID: CHEMBL273
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
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	Standard Units
Inhibition	=	84	%
Inhibition	=	94	%
Inhibition	=	53	%
Inhibition	=	86	%

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL616612

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1996
Volume: 39
Issue: 20
First Page: 4036
Last Page: 4043
DOI: 10.1021/jm960329o

Target ChEMBL ID: CHEMBL273
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
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	=	43	%
Inhibition	=	57	%
Inhibition	=	43	%
Inhibition	=	57	%

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL616614

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1996
Volume: 39
Issue: 20
First Page: 4036
Last Page: 4043
DOI: 10.1021/jm960329o

Target ChEMBL ID: CHEMBL273
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
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	=	73	%
Inhibition	=	100	%
Inhibition	=	47	%
Inhibition	=	61	%

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL616616

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1996
Volume: 39
Issue: 20
First Page: 4036
Last Page: 4043
DOI: 10.1021/jm960329o

Target ChEMBL ID: CHEMBL273
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
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	=	75	%
Inhibition	=	45	%
Inhibition	=	78	%

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL799217

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2001
Volume: 11
Issue: 4
First Page: 595
Last Page: 598
DOI: 10.1016/s0960-894x(01)00008-7

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	<	53	%
Inhibition	=	21	%
Inhibition	<	63	%

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL616618

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1996
Volume: 39
Issue: 20
First Page: 4036
Last Page: 4043
DOI: 10.1021/jm960329o

Target ChEMBL ID: CHEMBL273
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
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	=	64	%

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：ChEMBL 靶标：Liver

External ID: CHEMBL4036494

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 15
First Page: 3582
Last Page: 3585
DOI: 10.1016/j.bmcl.2017.05.030

Target ChEMBL ID: CHEMBL613642
ChEMBL Target Name: Liver
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Stability	=	0.119	%

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

来源：IUPHAR-DB 靶标：5-HT1A receptor (5-Hydroxytryptamine receptors) [Homo sapiens]

External ID: 1_Human

Protocol: The International Union of Basic and Clinical Pharmacology/British Pharmacological Society (IUPHAR/BPS) Guide to PHARMACOLOGY Database (GtoPdb) uses expert subcommittees to collate peer-reviewed information from the published literature regarding individual protein targets, and describes the pharmacology, genetics, function and anatomy of each target. Its pages provide a richly curated overview of the pharmacology of receptors, ion channels, enzymes and other target types, which can be found by following the external link to the GtoPdb website.

Comment: The data collected focuses on ligands at human receptors. Data are provided at rat or mouse orthologues where there are significant species differences, or where data are not yet available at the human target.

Information on individual experimental protocols can be found in the primary references listed for each ligand.

Affinity data are expressed as pKi [-log(Ki)], pKd [-log(Kd)], pIC50 [-log(IC50)], pEC50 [-log(EC50)], pKB [-log(KB)], pA2 or as a micromolar concentration range. In most cases the original concentration can be found in the primary reference.

pKi_min	pKi_max	pIC50_min	pIC50_max	Type	Action	Reference (PubMed ID)
7.2	7.2			Agonist	Full agonist	9760039
6.1	6.1			Agonist	Full agonist	9205951
7.9	9.2			Antagonist	Antagonist	9550290,9760039
		7.2	7.2	Agonist	Full agonist	10585208
7.6	7.6			Agonist	Full agonist	10381763
7	7			Antagonist	Antagonist	15357957
6.7	6.7			Agonist	Agonist	18800769
8	8			Agonist	Full agonist	9397179
5.6	5.8			Agonist	Full agonist	9760039,8935801
6.5	6.5			Antagonist	Antagonist	8935801
7.9	7.9			Antagonist	Antagonist	9760039
6.4	6.5			Antagonist	Antagonist	9760039,8935801
6.2	6.2			Antagonist	Antagonist	8935801
7	7			Antagonist	Antagonist	11750183
				Antagonist	Antagonist	15689356
7.1	7.2			Agonist	Partial agonist	9397179,9303567
8	8			Agonist	Full agonist	9065439
6.7	8.8			Antagonist	Antagonist	9760039,1386736,9550290
8.7	8.7			Agonist	Partial agonist	12388666
6.3	6.3			Agonist	Partial agonist	9303567

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

来源：ChEMBL 靶标：Liver

External ID: CHEMBL4036493

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 15
First Page: 3582
Last Page: 3585
DOI: 10.1016/j.bmcl.2017.05.030

Target ChEMBL ID: CHEMBL613419
ChEMBL Target Name: Liver
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Stability	=	3.52	%

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL4772297

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: 2020
Volume: 201
First Page: 112437
Last Page: 112437
DOI: 10.1016/j.ejmech.2020.112437

Target ChEMBL ID: CHEMBL214
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
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
0.082	Ki	=	82	nM

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

来源：ChEMBL 靶标：Liver

External ID: CHEMBL4011674

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: Hepatology
Year: 2014
Volume: 60
Issue: 3
First Page: 1015
Last Page: 1022
DOI: 10.1002/hep.27206

Target ChEMBL ID: CHEMBL613642
ChEMBL Target Name: Liver
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
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				Non-Toxic
	IC50				Non-Toxic
	IC50				Non-Toxic
0.01424	IC50	=	14.24	nM
	IC50				Non-Toxic
0.1	IC50	>	100	nM
0.1	IC50	>	100	nM
0.0494	IC50	=	49.4	nM
	IC50				Non-Toxic
	IC50				Non-Toxic
	IC50				Non-Toxic
0.1	IC50	>	100	nM
	IC50				Non-Toxic
0.0662	IC50	=	66.2	nM
	IC50				Non-Toxic
0.03197	IC50	=	31.97	nM
	IC50				Non-Toxic
	IC50				Non-Toxic
0.1	IC50	>	100	nM
0.1	IC50	>	100	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：ChEMBL 靶标：Bile salt export pump

External ID: CHEMBL4011669

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: Hepatology
Year: 2014
Volume: 60
Issue: 3
First Page: 1015
Last Page: 1022
DOI: 10.1002/hep.27206

Target ChEMBL ID: CHEMBL6020
ChEMBL Target Name: Bile salt export pump
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
1.5	IC50	=	1500	nM
2.9	IC50	=	2900	nM
90	IC50	=	90000	nM
7	IC50	=	7000	nM
41	IC50	=	41000	nM
44	IC50	=	44000	nM
57	IC50	=	57000	nM
100	IC50	>	100000	nM
68	IC50	=	68000	nM
13.4	IC50	=	13400	nM
100	IC50	>	100000	nM
11	IC50	=	11000	nM
0.4	IC50	=	400	nM
100	IC50	>	100000	nM
29	IC50	=	29000	nM
30	IC50	=	30000	nM
15.9	IC50	=	15900	nM
100	IC50	>	100000	nM
9.5	IC50	=	9500	nM
10.6	IC50	=	10600	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：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：Southern Research Institute 靶标：CFTR

External ID: CF Folding

Protocol: A high throughput 384-well microplate based fluorescence assay was developed using HeLa cells engineered to express F508del-CFTR. Cells were maintained in cell culture media (High Glucose DMEM (Gibco) supplemented w/ 10% FBS (Gibco)). For the assay, cells were trypsinized (0.25% Trypsin-EDTA solution (Gibco)) and resuspended in assay media (cell culture media + 1% Pen/Strep (Gibco)) at a density of 320,000 cells per ml. Cells were dispensed to the assay plates (Corning 3712) in 25 ul using a Wellmate (Matrix/Thermo). Plates were incubated overnight at 37C, 5% CO2 and high humidity. The next day, compounds were prepared by making a dilution in assay media to a concentration of either 150 uM or 60 ug/ml (6x) depending on the library being screened. Then 5 ul of the diluted compound was transferred to the assay plate containing the cells. Assay plates were incubated for 24 hours 37C, 5% CO2 and high humidity. Following incubation with the compounds, relative cell number was determined by adding 3 ul of alamarBlue (TREK Diagnostics) and incubating the plates at 37C, 5% CO2 and high humidity, until cell control values reached ~4 million, as measured with a fluorescent intensity protocol on an Envision multimode plate reader (Perkin Elmer) (excitation 535 nm, emission 595 nm wavelengths) . Following the alamarBlue read, the media was removed and the cells were fixed with the addition of 13 ul of 4% paraformaldehyde in PBS (pH 7.4) and incubated for 10 minutes at room temperature. Plates were washed twice with PBS to remove the fixative. Cells were permeabilized with the addition of blocking solution (PBS, 0. 1% Triton X-100, 10 mg/ml BSA) and incubated at room temperature for 30 minutes. The blocking solution was removed and the primary antibody mixture was added in 13ul (Antibodies UNC570 and UNC596; CFF Therapeutics, Inc., Bedford, MA) at a 1/5000 dilution of each antibody in blocking solution. Plates were then incubated over night at 4oC. Primary antibody was removed by washing three times with 50 ul of wash solution (PBS, 0.1% Triton X-100) with at least 5 minutes between wash cycles. Secondary antibody (Alexa 488 anti-mouse IgG Invitrogen) was then added in a volume of 13 ul (1/1000 dilution in blocking solution) and incubated for two hours at room temperature in the dark. To remove excess secondary antibody, plates were washed three times with 50 ul of wash solution and one time with 50 ul of PBS. Plates were read from the bottom using a fluorescent intensity protocol on an Envision multimode plate reader (485 nm excitation and 535 nm emission).
To minimize the disruption of the cell monolayer during the numerous washes, the following process was used. The removal of media or other reagents for the wells of the microtiter plate was done using a Biomek FX (Beckman, Fullerton CA) with a 384 tip multichannel head. Aspiration was done at a slow rate following the liquid level with the tip positioned in the top right corner of the well. All solution additions, starting with the fixative, were done with a Matrix Wellmate. Again to avoid disturbing the cell monolayer, the plate offset was adjusted so that the liquid dispensed to the left wall of the well rather than directly on the cell monolayer.
For the screen, approximately ten thousand compounds from a mix of FDA and diverse libraries (MicroSource Pharmacon-1600 (FDA), Enzo (FDA), Selleck (FDA) and Enamine) were tested at a final concentration 25 uM (Enzo, Selleck & MS Pharmakon) or 10 ug/ml (Enamine 30K diversity set). The proteasome inhibitor ALLN was used as the positive control (50 uM) and 100 uM Hyamine was used as a viability control on all microtiter plates. All wells including the cell controls contained 0.5% DMSO. In-plate controls were used to normalize the data and results were reported as fold increase above the cell control and normalized to relative cell number derived from the alamarBlue data.
Ninety six compounds identified in the single dose screen were evaluated further in dose response. Compound high dose was twice the screening concentration and a ten point series of two fold dilutions were done for each compound. DMSO concentration was 1% for in all wells. Compounds were evaluated in both the immunostain assay and in the cell viability assay.

Data Analysis: Thirty two control wells containing cells only, 24 wells containing Hyamine and 8 wells containing ALLN were included on each assay plate and used to calculate Z' value for each plate and to normalize the data on a per plate basis. Data were analyzed using the IDBS Activity Base software. Results were expressed as Fold Increase (FI) for the immunostain assay and cell viability (V) for the alamarBlue assay. Final data was reported as Normalized fold increase (NFI). Data was analyzed as follows FI=DataValue/Median cell control, V= (DataValue-median Hyamine control)/(median cell control -median Hyamine control) and NFI=FI/V.

For the immunostain dose response assay, IC50 values were calculated for active compounds by plotting the FI for each concentration, and using a 4 parameter Levenburg-Marquardt algorithm with the minimum limit set at 0. Similarly, EC50 values were calculated for the cell viability dose response assay, plotting the % Viability at each concentration and also using a 4 parameter Levenburg-Marquardt algorithm with the minimum limit set at 0 and the maximum limit set at 100.

Outcome- From the primary screen, compounds selected as Active were those that met one of the following two criteria: (1) Fold Induction >/= 1.5, Cell Viability >/= 50% and the ratio of Fold Induction to Cell Viability >/= 1.5; or (2) Fold Induction >/= 1, Cell Viability >/= 50% and the ratio of Fold Induction to Cell Viability >/=1.75. While 101 compounds met this criteria, 96 were ultimately selected for confirmatory screening. For the dose response screen, compounds were labeled as "Active" if they showed at least 8 fold increase over the ALLN control at any concentration.

Comment: Possible Artifacts: Possible artifacts in this assay include, but are not limited to, compounds that are fluorescent, absorb at the excitation or emission wavelengths, or non-specifically upregulate protein expression

IC50 Modifier	IC50	IC50 Fit Hill Slope	IC50 Fit NormChi2	IC50 Fit StDev	Max Fold Increase	Conc @Max Fold Increase	EC50 Modifier	EC50	EC50 Fit Hill Slope	EC50 Fit NormChi2	EC50 Fit StDev	Fold Increase @50 uM Rep1	Fold Increase @25 uM Rep1	Fold Increase @12.5 uM Rep1	Fold Increase @6.25 uM Rep1	Fold Increase @3.13 uM Rep1	Fold Increase @1.56 uM Rep1	Fold Increase @0.78 uM Rep1	Fold Increase @0.39 uM Rep1	Fold Increase @0.2 uM Rep1	Fold Increase @0.09 uM Rep1	Fold Increase @20 ug/ml Rep1	Fold Increase @10 ug/ml Rep1	Fold Increase @5 ug/ml Rep1	Fold Increase @2.5 ug/ml Rep1	Fold Increase @1.25 ug/ml Rep1	Fold Increase @0.63 ug/ml Rep1	Fold Increase @0.31 ug/ml Rep1	Fold Increase @0.156 ug/ml Rep1	Fold Increase @0.078 ug/ml Rep1	Fold Increase @0.039 ug/ml Rep1	Fold Increase @50 uM Rep2	Fold Increase @25 uM Rep2	Fold Increase @12.5 uM Rep2	Fold Increase @6.25 uM Rep2	Fold Increase @3.13 uM Rep2	Fold Increase @1.56 uM Rep2	Fold Increase @0.78 uM Rep2	Fold Increase @0.39 uM Rep2	Fold Increase @0.2 uM Rep2	Fold Increase @0.09 uM Rep2	Fold Increase @20 ug/ml Rep2	Fold Increase @10 ug/ml Rep2	Fold Increase @5 ug/ml Rep2	Fold Increase @2.5 ug/ml Rep2	Fold Increase @1.25 ug/ml Rep2	Fold Increase @0.63 ug/ml Rep2	Fold Increase @0.31 ug/ml Rep2	Fold Increase @0.156 ug/ml Rep2

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

来源：ChEMBL 靶标：Homo sapiens

External ID: CHEMBL4011678

Protocol: N/A

Comment: Journal: Hepatology
Year: 2014
Volume: 60
Issue: 3
First Page: 1015
Last Page: 1022
DOI: 10.1002/hep.27206

Target ChEMBL ID: CHEMBL372
ChEMBL Target Name: Homo sapiens
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Non-Toxic
Activity	Toxic
Activity	Toxic
Activity	Non-Toxic
Activity	Non-Toxic
Activity	Non-Toxic
Activity	Non-Toxic
Activity	Non-Toxic
Activity	Toxic
Activity	Non-Toxic
Activity	Non-Toxic
Activity	Toxic
Activity	Non-Toxic
Activity	Non-Toxic
Activity	Non-Toxic
Activity	Non-Toxic
Activity	Toxic
Activity	Non-Toxic
Activity	Toxic
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：Homo sapiens

External ID: CHEMBL4011675

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: Hepatology
Year: 2014
Volume: 60
Issue: 3
First Page: 1015
Last Page: 1022
DOI: 10.1002/hep.27206

Target ChEMBL ID: CHEMBL372
ChEMBL Target Name: Homo sapiens
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
0.0053	Cmax	=	5.3	nM
18.1	Cmax	=	18100	nM
0.005	Cmax	=	5	nM
0.21	Cmax	=	210	nM
0.025	Cmax	=	25	nM
0.193	Cmax	=	193	nM
0.087	Cmax	=	87	nM
2.87	Cmax	=	2870	nM
4.18	Cmax	=	4180	nM
3.36	Cmax	=	3360	nM
15.15	Cmax	=	15150	nM
2.946	Cmax	=	2946	nM
0.086	Cmax	=	86	nM
1.211	Cmax	=	1211	nM
5.06	Cmax	=	5060	nM
6.8	Cmax	=	6800	nM
0.65	Cmax	=	650	nM
12.139	Cmax	=	12139	nM
7.993	Cmax	=	7993	nM
26.939	Cmax	=	26939	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：Homo sapiens

External ID: CHEMBL3529434

Protocol: N/A

Comment: Journal: Drug Metab. Dispos.
Year: 2013
Volume: 41
Issue: 5
First Page: 933
Last Page: 951
DOI: 10.1124/dmd.112.050278

Target ChEMBL ID: CHEMBL372
ChEMBL Target Name: Homo sapiens
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
F	=	4	%

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

来源：824 靶标：firefly luciferase

External ID: LUC790

Protocol: Tox21 Assay Protocol Summary:

3 ul of substrate mix (containing 50 mM Tris acetate, pH 7.6, 13.3 mM Mg acetate, 10uM D-luciferin, 10uM ATP, 0.01% Tween, 0.05% BSA and dH2O ) is dispensed into each well of a Greiner white, solid-bottom 1536-well format plate using a flying reagent dispenser (FRD). These assay plates were then treated with 23nL of compound or DMSO using a Kalypsys pin tool, which allows for delivery of a 6-point interplate titration of each compound to the assay plate (quantitative HTS.) 1 uL of firefly luciferase mix (containing 50 mM Tris acetate, pH 7.6, 0.04 uM P. pyralis luciferase, 0.01% Tween, 0.05% BSA and dH2O) was then delivered by FRD to each well. Luciferase activity was then measured using a ViewLux CCD imager.

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 0.0007728037 uM-Replicate_1	Activity at 0.00212 uM-Replicate_1	Activity at 0.00651 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		-4.201	0.9	0.8471	13	1.1154	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	9.5473	1.4227	-0.0927	-0.7372	1.5169	2.3337	0.7496	1.9855	0.5332	3.4503	1.3328	2.5368	3.9068	6.06	9.5473	QC'd by LightBiologicals	Activator	70.634	15.9251	0	Partial curve; partial efficacy; poor fit	-4.151	0.9	0.7402
Inactive			0					0	0	4		3.8313		2.4865	6.3568	4.0054	3.8413	8.2579	1.6314	3.1183	3.9369	1.1988	5.9397	7.4421	3.2727	3.8313	QC'd by LightBiologicals	Inactive			0
Inhibitor	27.5404	25.2397	20	Partial curve; partial efficacy	-4.56	3.0654	0.9464	-24.2397	1	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-21.8664	3.5485	0.5807	1.27	3.5792	-1.0506	-0.7455	1.8264	0.6404	1.2933	0.5587	1.0439	-10.0294	-21.8664		QC'd by LightBiologicals	Inactive			0		-4.36	4.5045	0.8982
Inhibitor	70.5747	61.4943	41	Partial curve; high efficacy	-4.1514	2.3031	0.9936	-61.3417	0.1527	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-46.8497		0.6922	0.2413	0.0354	1.6235	1.4902	-0.6178	-0.2576	-0.1338	-0.7741	-1.5037	-5.7105	-17.9277	-46.8497	QC'd by LightBiologicals	Inhibitor	62.8998	58.3927	41	Partial curve; high efficacy	-4.2014	3.132	0.9871
Inactive			0		-4.3989	0.9	0.7103	8	0.9884	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	1.716		0.3189	0.1858	1.9512	2.6004	0.6799	0.1423	1.7383	1.7066	0.7929	2.2751	3.926	5.0487	1.716	QC'd by LightBiologicals	Inactive			0
Inactive			0					0	0	4		-1.2464		-0.1277	-3.3199	0.0761	0.0272	-0.171	-0.9426	-1.275	-0.8314	-1.0122	-0.1704	-0.7926	-0.2083	-1.2464	QC'd by LightBiologicals	Inactive			0
Inactive			0					0	0	4		9.0594		-4.2237	5.9481	8.6925	8.9201	6.9613	7.5769	-4.5614	1.761	8.7332	8.6084	-3.34	-3.9012	9.0594	QC'd by LightBiologicals	Inactive			0
Inactive			0					0	0	4		1.8198		1.5048	-2.8652	1.2963	2.0381	-3.7516	1.9018	1.9342	0.9612	2.9253	1.9079	2.6904	3.899	1.8198	QC'd by LightBiologicals	Inactive			0		-4.1989	3.9295	0.4592
Inactive			0					0	0	4		1.0427		-2.904	0.2976	-1.3675	2.481	1.5846	0.6018	1.911	1.8233	-2.3141	2.7932	-0.1252	-3.8062	1.0427	QC'd by LightBiologicals	Inactive			0
Inactive			0					0	0	4		1.8157	2.3244	4.2382	7.7337	0.2147	1.7801	2.64	0.3267	1.762	5.7757	3.7497	3.6105	5.3623	1.8157		QC'd by LightBiologicals	Inactive			0		-4.5149	0.5	0.3892
Inhibitor	89.3584	31.9235	10	Single point of activity	-4.0489	4.9549	0.9445	-30.9235	1	-3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-24.1029		0.8105	-1.4411	1.7887	-0.185	0.6952	2.9631	2.1659	0.0389	1.2506	-0.7866	0.3228	2.6099	-24.1029	QC'd by LightBiologicals	Inhibitor	89.3584	27.4336	10	Single point of activity	-4.0489	4.9549	0.9335
Inactive			0		-6.3948	0.9	0.4268	0.0595	3.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-1.6171		1.8467	3.2518	3.7524	3.3333	4.0071	3.8712	-0.9505	-1.4396	3.069	0.4836	2.4451	0.1858	-1.6171	QC'd by LightBiologicals	Inactive			0
Inactive			0					0	0	4		0.0907		-0.4901	-3.2387	-0.7092	-0.3212	-0.9477	0.426	-0.2568	-0.3555	-0.5594	-0.8083	-0.4429	0.534	0.0907	QC'd by LightBiologicals	Inactive			0
Inactive			0					0	0	4		0.822		2.2993	0.0514	1.434	0.8292	-3.8469	2.0427	0.5325	2.774	3.1571	3.84	1.8904	1.8644	0.822	QC'd by LightBiologicals	Inactive			0
Inhibitor	79.6407	58.0553	41	Partial curve; high efficacy	-4.0989	3.6272	0.9858	-58.8675	-0.8123	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-46.8693		-1.3927	1.2532	-1.8476	-3.0089	1.0377	-0.085	-0.0864	-1.0068	-0.2868	-1.8043	-4.6859	-9.7906	-46.8693	QC'd by LightBiologicals	Inhibitor	70.9799	24.6285	20	Partial curve; partial efficacy	-4.1489	3.5722	0.9379
Inactive			0		-4.0489	4.5045	0.8551	-8.6034	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-6.3362		1.4461	0.9859	1.1117	0.7719	0.5278	1.3336	0.6341	1.9847	0.6655	0.3564	-1.1996	0.4705	-6.3362	QC'd by LightBiologicals	Inactive			0		-4.2489	1.4641	0.7616
Inhibitor	31.7055	22.9755	20	Partial curve; partial efficacy	-4.4989	2.0937	0.9159	-21.9755	1	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-21.2296		0.1079	-1.2566	0.0804	-0.4464	-0.9265	-0.2424	1.2203	5.1564	-0.1697	0.1335	-8.2794	-14.2156	-21.2296	QC'd by SIGMA	Inhibitor	39.9149	27.0351	20	Partial curve; partial efficacy	-4.3989	1.4787	0.9029
Inactive			0					0	0	4		1.6868		1.8059	3.0464	2.9041	2.6745	-1.1484	5.385	1.3585	3.2009	3.0132	3.6677	4.2582	11.1219	1.6868	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-0.0153		2.9158	7.6018	4.759	3.8923	-5.0306	2.2177	4.1376	5.4196	3.0013	3.9387	5.2316	6.3628	-0.0153	QC'd by SIGMA	Inhibitor	89.3584	18.5992	10	Partial curve; partial efficacy; poor fit	-4.0489	4.9549	0.8509
Inactive			0					0	0	4		3.7853		-0.668	1.3181	1.1372	-0.4244	1.4111	1.5259	2.2583	1.1924	-5.8479	5.2943	-0.6315	7.1959	3.7853	QC'd by SIGMA	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：Rattus norvegicus

External ID: CHEMBL775157

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1992
Volume: 35
Issue: 6
First Page: 1076
Last Page: 1092
DOI: 10.1021/jm00084a013

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Change	=	-46	%
Change	=	4	%

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: CAR541

Protocol: Tox21 Assay Protocol Summary:

A double-stable (hCAR and CYP2B6-2.2kb) transfected cell line, derived from human hepatoma (HepG2) cells, was utilized for the duration of the quantitative high-throughput screens. The HepG2-CYP2B6-hCAR cells suspended in DMEM culture medium supplemented with 10% FBS, 5 ug/mL blasticidin, 0.5 mg/mL geneticin, 100 U/mL penicillin and 100 ug/mL streptomycin were dispensed at 2500 cells/4 uL/well in 1536-well white solid bottom plates using a Multidrop Combi. After the assay plates were incubated at 37 C/5% CO2 for 4 hrs, 23 nL of compounds at 15 concentrations (from 5-48 columns) or positive control (from 1 to 4 columns) were transferred to the assay plates using a Pintool station. One uL of CITCO, was added using a Flying Reagent Dispenser to generate a final concentration of 50 nM CITCO inside each well. After a 24 hr incubation period at 37 C/5% CO2, four uL of ONE-Glo reagent was added into the assay plates using a Flying Reagent Dispenser. After a 30 min incubation period at room temperature, the luminescence intensity in the assay 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 3.264 uM-Replicate_1	Activity at 8.390 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
Inhibitor	3.3491	41.2159	10	Single point of activity	-5.4751	4.9549	0.5085	-42.7363	-1.5203	-3	0 0 0 0 0 0 0 0 0 0 0 0 1 1 1	-8.0871	21.89	-8.6781	-3.6855	-6.2569	5.4433	-2.2253	-6.5947	-10.7583	-4.5705	-16.1608	-16.3686	-5.5938	-8.0871			QC'd by ACC	Inactive			0
Inhibitor	2.6603	31.3504	22	Complete curve; partial efficacy	-5.5751	4.9549	0.7593	-35.7832	-4.4328	-1.2	0 0 0 0 0 0 0 0 0 0 0 0 0 1 1	-7.0748	7.0287	-3.7117	-8.9398	7.0191	-8.6003	-10.5811	-9.6323	-3.5772	-9.7824	-21.4714	-32.0269	-13.6825	-7.0748			QC'd by ACC	Inactive			0
Inhibitor	29.8493	180.3331	40	Partial curve; high efficacy	-4.5251	1.8617	0.9403	-183.9808	-3.6476	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-139.3794	-6.9891	-4.5485	-2.4872	5.7294	2.1105	-4.4422	-5.0195	0.9832	6.5263	-18.8291	-30.3545	-53.8001	-139.3794			QC'd by ACC	Inhibitor	29.8493	162.7901	40	Partial curve; high efficacy	-4.5251	3.2475	0.9553
Inactive			0		-4.7751	2.4064	0.4777	-19.9301	0.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-17.4418	-5.3665	-6.0776	-0.6378	-0.7746	-5.9592	8.0568	14.4063	-4.2029	-2.8331	3.6942	-1.1786	-14.0414	-17.4418			QC'd by ACC	Inactive			0		-4.5751	3.132	0.6731
Inactive			0		-4.0401	4.9549	0.4877	24	-5.7183	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	17.6907		-9.6058	-16.8485	-11.179	-0.4545	0.0756	-9.022	-7.6078	-4.898	-2.6992	-0.6681	4.3314	-11.4229	17.6907		QC'd by RTI	Activator	64.5532	43.0353	0	Partial curve; partial efficacy	-4.1901	3.9295	0.9117
Inactive			0					0	0	4		-19.8486		3.3433	-23.4364	-34.1329	-6.2414	-5.0556	-25.546	-8.9103	-6.9329	-28.1976	-6.8163	3.8592	-42.036	-19.8486		QC'd by RTI	Activator	67.0579	37.0113	0	Partial curve; partial efficacy; poor fit	-4.1735	3.6772	0.7941
Inactive			0		-4.0273	4.9549	0.6553	22	-3.2947	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	16.0345		-2.8016	1.8842	-7.0081	-1.7985	-7.3345	-5.4629	-6.0156	-0.7765	-1.4972	-8.9956	-1.9725	-7.4875	16.0345		QC'd by RTI	Inactive			0		-4.2773	2.3332	0.6095
Inactive			0					0	0	4		7.8644		-12.2433	-5.1181	-4.0496	1.2884	4.3493	-4.5231	-6.8637	-4.8147	-7.4445	-2.1022	-11.7632	-20.0736	7.8644		QC'd by RTI	Inactive			0		-4.3799	1.9673	0.5769
Inactive			0					0	0	4		12.7777			6.2553	-5.7998	-3.9544	-6.2707	3.8508	-4.3153	-0.2911	-4.7946	3.7481	3.804	4.6419	1.3743	12.7777	QC'd by RTI	Inactive			0		-4.2846	4.9549	0.3638
Inactive			0		-4.2053	4.4495	0.6434	-17.4252	1.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-15.771		3.7985	3.8644	2.4904	-4.283	3.7822	5.4235	2.6092	-2.38	-3.3918	2.7061	5.627	-2.5037	-15.771		QC'd by RTI	Inactive			0		-5.2053	4.9549	0.321
Inhibitor	5.9059	106.6549	84	Complete curve; high efficacy	-5.2287	1	0.9844	-102.4996	4.1553	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-85.804		9.4994	3.6503	-0.4247	1.0745	2.8246	6.3818	0.0721	-15.1461	-24.7454	-55.3584	-79.6141	-94.3827	-85.804		QC'd by RTI	Inhibitor	4.6913	98.4167	84	Complete curve; high efficacy	-5.3287	0.9	0.9674
Inactive			0		-4.6934	1.5579	0.7022	23	-4.4497	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	16.3595		-2.1806	-3.3591	-6.2651	-0.2809	0.121	-6.0475	-11.7066	-7.8925	0.8685	6.2708	-0.3755	26.0694	16.3595		QC'd by RTI	Activator	71.8809	46.0629	0	Single point of activity	-4.1434	4.9549	0.7673
Inhibitor	69.1718	135.0939	43	Partial curve; high efficacy	-4.1601	3.0654	0.9789	-149.2252	-14.1313	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-117.8714		-2.1311	-17.2291	-13.9078	-13.6919	-19.6465	-13.3695	-15.7919	-17.4807	-14.0473	-10.7354	-16.145	-44.1916	-117.8714		QC'd by RTI	Inhibitor	54.9451	147.6333	42	Partial curve; high efficacy	-4.2601	2.4064	0.9628
Inactive			0		-6.1417	4.9549	0.4637	-11.0778	-1.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-2.7365		1.2389	-2.2448	-12.4683	-0.6213	2.0757	-1.4051	1.6174	-8.0337	-11.8106	-11.9614	-1.3448	-17.9815	-2.7365		QC'd by RTI	Inactive			0		-4.3417	0.5	0.4602
Inhibitor	8.8442	63.9701	82	Complete curve; high efficacy	-5.0533	1.4641	0.9355	-69.4155	-5.4454	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-59.4281		-3.3461	-7.3817	-5.2541	1.5957	-7.1494	-6.1151	-2.5632	-12.7008	-17.0044	-40.829	-49.2957	-77.8583	-59.4281		QC'd by RTI	Inhibitor	7.8824	31.6833	21	Complete curve; partial efficacy	-5.1033	2.3332	0.905
Inhibitor	19.4774	57.9385	41	Partial curve; partial efficacy	-4.7105	1.3443	0.9334	-57.5626	0.376	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-52.0338		-12.4121	0.7194	2.2435	9.2066	3.0773	-1.0777	3.1429	-3.055	-5.8935	-11.5387	-32.2284	-42.404	-52.0338		QC'd by RTI	Inhibitor	77.5409	38.5382	10	Single point of activity	-4.1105	4.9549	0.5991
Inactive			0					0	0	4		-3.3574		-9.0659	-5.0523	-7.961	1.8345	-6.6475	-6.4054	-4.0807	-7.994	-5.2589	-4.8636	-18.8381	-16.5327	-3.3574		QC'd by RTI	Inactive			0		-5.7026	4.9549	0.3553
Inactive			0		-4.0959	4.9549	0.6592	31.5	-0.5062	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	25.1418		5.9174	-1.2243	-9.5885	0.3121	-2.7913	6.4482	5.5515	-1.4762	-0.4167	-3.9281	4.3971	-4.452	25.1418		QC'd by RTI	Activator	56.7648	49.3491	0	Partial curve; partial efficacy	-4.2459	1.8079	0.7545
Inactive			0					0	0	4		11.6006		4.5643	-3.7194	-10.0973	11.4228	2.4152	5.3116	1.6689	-4.6133	-3.7747	-3.1361	1.8656	-13.873	11.6006		QC'd by RTI	Inactive			0		-4.1451	3.2975	0.4562
Inactive			0		-4.0641	4.9549	0.5691	22	-3.356	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	16.359		0.1187	-1.3367	-4.6228	-5.1472	-1.2162	-0.1657	-0.0488	0.0689	-5.7723	-5.23	-1.7902	-11.9633	16.359		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：824 靶标：

External ID: CAR611

Protocol: Assay Protocol Summary:

A double-stable (hCAR and CYP2B6-2.2kb) transfected cell line, derived from human hepatoma (HepG2) cells, was utilized for the duration of the quantitative high-throughput screens. The HepG2-CYP2B6-hCAR cells suspended in DMEM culture medium supplemented with 10% FBS, 5 ug/mL blasticidin, 0.5 mg/mL geneticin, 100 U/mL penicillin and 100 ug/mL streptomycin were dispensed at 2500 cells/4 uL/well in 1536-well white solid bottom plates using a Multidrop Combi. After the assay plates were incubated at 37 C/5% CO2 for 4 hrs, 23 nL of compounds at 15 concentrations (from 5-48 columns) or positive control (from 1 to 4 columns) were transferred to the assay plates using a Pintool station. One uL of PK11195, was added using a Flying Reagent Dispenser to generate a final concentration of 0.75 uM PK11195 inside each well. After a 24 hr incubation period at 37 C/5% CO2, four uL of ONE-Glo reagent was added into the assay plates using a Flying Reagent Dispenser. After a 30 min incubation period at room temperature, the luminescence intensity in the assay 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 0.00170 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		-2.3662	0.6957	0.4405	1.1109	0.5787	-0.2699	-0.3233	1.1845	0.0326	-1.0092	-1.7312	0.8267	-2.1104	-2.3662	QC'd by SigmaAldrich	Inactive			0
Inactive			0					0	0	4		-0.2849	-0.4785	0.1037	1.1304	0.3494	-1.2942	-2.3851	-1.6074	0.1233	-0.8459	-1.8941	-2.6451	-0.2138	-0.2849	QC'd by SigmaAldrich	Inactive			0
Activator	53.9844	30.3025	20	Partial curve; partial efficacy	-4.2677	2.0437	0.9807	30	-0.3025	2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	22.9705	-0.5397	0.1914	0.0778	-0.1425	-0.2776	-1.9188	-0.4628	1.1362	-0.8514	-0.4282	3.1867	10.3488	22.9705	QC'd by SigmaAldrich	Activator	27.0563	34.1525	40	Partial curve; high efficacy	-4.5677	1.4781	0.9607
Inactive			0		-7.7686	1	0.6972	0.7588	10.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-1.0822	9.027	8.5653	7.572	4.2154	0.9008	0.2468	0.0267	5.6691	0.0433	-7.0E-4	-2.2844	0.3557	-1.0822	QC'd by SIGMA	Inactive			0
Activator	17.3517	37.6203	40	Partial curve; high efficacy	-4.7607	3.0654	0.9893	37.3935	-0.2268	2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	24.0027	-1.1392	0.1686	-0.1252	-1.439	0.2351	-0.4948	0.6542	1.2842	0.0596	1.3107	21.8155	34.2093	24.0027	QC'd by SIGMA	Activator	4.8904	45.7281	81	Complete curve; high efficacy	-5.3107	0.7	0.9547
Inactive			0					0	0	4		0.522	0.023	-1.1865	-1.4762	-0.0516	0.6407	-0.0477	-0.5943	-1.0553	-3.4872	-1.7526	-1.5011	-0.4517	0.522	QC'd by SIGMA	Inactive			0		-5.5691	4.9549	0.4552
Inactive			0		-4.2713	3.2975	0.6537	7	-0.9918	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	5.7127	0.1065	-2.9589	-3.3265	-0.1367	-0.5372	0.1194	-0.7792	-2.1668	-3.2131	-0.0128	0.5879	0.9723	5.7127	QC'd by SigmaAldrich	Inactive			0		-4.1213	4.9549	0.6439
Inactive			0					0	0	4		-4.945	-2.5611	-5.5604	-5.5744	-3.7841	-2.5197	0.8205	-4.2283	-4.7634	-6.5963	-6.2633	-3.1896	-5.8718	-4.945	QC'd by SIGMA	Inactive			0
Inactive			0		-4.1629	0.6	0.4232	7	-1.1603	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	4.3597	-0.362	-3.0077	-3.0503	0.2438	-1.0193	0.3335	-0.4699	-1.2813	0.401	-0.4641	4.3554	-0.9118	4.3597	QC'd by SIGMA	Inactive			0		-5.5129	2.3332	0.8433
Inactive			0					0	0	4		-0.7038	0.0361	-3.7089	-1.7915	-1.2583	0.1687	0.6977	0.1566	-2.4696	-3.4971	-1.51	-1.5395	-3.4697	-0.7038	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-1.2777	-1.6943	-2.5955	-3.5033	-1.6489	1.1716	1.2363	-2.1104	-2.9787	-3.3438	-1.1157	-1.1422	-1.1735	-1.2777	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-0.5663	0.288	-2.3707	-2.7283	-0.6338	2.0751	3.3839	0.0802	-2.4707	-3.8361	0.0879	-0.2454	-2.8389	-0.5663	QC'd by SIGMA	Inactive			0		-4.8585	1.8851	0.9504
Inactive			0					0	0	4		-1.1005	-0.9792	-1.7954	-2.6037	-0.12	-0.2604	0.3413	-0.8959	-1.9784	-3.2297	-1.6711	-0.0062	-3.6975	-1.1005	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-1.2459	-4.784	-9.0537	-2.2125	-3.0446	-0.9162	1.9784	-0.3992	-6.2878	-10.5833	-9.5972	-2.1042	-10.227	-1.2459	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-1.0084	-1.7104	-1.9369	-2.0369	-1.6802	-0.573	-0.4748	0.085	-2.3375	-4.3727	-2.4796	-2.5942	-2.7424	-1.0084	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-0.9643	-2.3604	-0.8724	-2.1936	-0.583	-0.267	0.1582	-0.3325	-2.7466	-3.9462	-1.2392	-0.1393	-2.9256	-0.9643	QC'd by SigmaAldrich	Inactive			0
Inactive			0					0	0	4		-6.2696	-3.3484	-4.8795	-5.0177	-4.9214	-3.9568	0.8092	-3.9748	-5.0443	-6.7588	-5.093	-3.1627	-6.7773	-6.2696	QC'd by ChemService	Inactive			0
Inactive			0					0	0	4		-3.7787	-1.2187	0.3496	-1.1618	-0.178	-0.0299	0.1049	-1.7277	-1.4204	-3.3075	-1.8639	-0.2976	-4.4158	-3.7787	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-5.5543	-3.7243	-4.3348	-6.0183	-4.4686	0.8525	0.2555	-1.1073	-5.5639	-6.2665	-7.6529	-4.829	-7.4675	-5.5543	QC'd by SIGMA	Inactive			0
Activator	21.5797	78.2163	81	Complete curve; high efficacy	-4.666	2.4729	0.9751	79.121	0.9047	1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	79.9059	-0.6357	-0.0333	0.167	0.6542	0.8403	0.3986	0.6514	6.9793	-1.619	1.1489	38.5194	60.0894	79.9059	QC'd by Fisher	Activator	24.2128	73.7182	40	Partial curve; high efficacy	-4.616	1.1	0.9797

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: CAR224

Protocol: Tox21 Assay Protocol Summary:

A double-stable (hCAR and CYP2B6-2.2kb) transfected cell line, derived from human hepatoma (HepG2) cells, was utilized for the duration of the quantitative high-throughput screens. The HepG2-CYP2B6-hCAR cells were dispensed at 2500 cells/4 uL/well in 1536-well white solid bottom plates using a Multidrop Combi. After the assay plates were incubated at 37 C/5% CO2 for 4 hrs, 23 nL of compounds at 15 concentrations (from 5-48 columns) or positive control (from 1 to 4 columns) were transferred to the assay plates using a Pintool station. One uL of PK11195 (final concentration = 0.75 uM) was added, using a Flying Reagent Dispenser, inside each well. After a 23 hr incubation period at 37 C/5% CO2, 1 uL of CellTiter-Fluor reagent was added into each well of the assay plates using a Flying Reagent Dispenser. The fluorescence intensity in the plates was then 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		0.7001	-2.0797	1.1611	3.0882	-0.0771	0	2.169	8.7739	2.9614	-2.2171	0.1166	19.5835	4.1396	0.7001			QC'd by ACC	Inactive			0		-4.5251	1.1	0.5248
Inactive			0					0	0	4		6.4354	-1.0244	0.0097	-0.0933	-1.8558	1.1884	-0.9273	2.3514	2.1501	3.7602	0.1771	-1.0355	0.1094	6.4354			QC'd by ACC	Inactive			0
Inconclusive	14.9601	64.7836	10	Partial curve; high efficacy	-4.8251	1.5579	0.9666	65.8874	1.1038	2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	64.5992	1.6564	-1.4895	1.3624	-0.3367	2.5302	3.0776	1.2257	-1.3673	-1.4623	6.8372	25.3367	34.9107	64.5992			QC'd by ACC	Inconclusive	29.8493	80.8268	10	Partial curve; high efficacy	-4.5251	2.2526	0.8962
Inactive			0					0	0	4		7.0081	1.6498	-1.4386	0.5006	0.4082	0.7947	0.8965	0.3484	0.3582	0.3033	1.3552	6.9959	2.9172	7.0081			QC'd by ACC	Inactive			0
Inactive			0					0	0	4		3.0563		5.5486	6.7262	0.5351	2.7138	0.7068	2.2304	0.2851	-1.5321	5.1626	3.8699	1.5489	0.843	3.0563		QC'd by RTI	Inactive			0
Inactive			0					0	0	4		0.7466		6.3631	3.9434	8.8461	4.5621	1.57	5.4897	4.1918	2.1629	5.8632	0.5045	1.3445	3.9931	0.7466		QC'd by RTI	Inactive			0
Inactive			0					0	0	4		0.6738		1.1233	2.2859	1.0181	1.5966	-0.4362	1.7794	0.2945	-1.3711	1.7164	0.8949	0.6566	2.5077	0.6738		QC'd by RTI	Inactive			0
Inactive			0					0	0	4		1.0034		3.5988	3.7402	1.6183	2.4828	-24.1996	-11.8417	-15.2606	3.5457	0.8131	-0.0321	-11.9734	-1.3106	1.0034		QC'd by RTI	Inactive			0
Inactive			0		-4.1846	4.9549	0.9125	-10.75	2.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-9.3102			1.0685	0.9132	4.1336	2.6739	1.8197	2.2676	1.8743	1.5779	4.7088	2.7808	1.3363	-11.4583	-9.3102	QC'd by RTI	Inactive			0		-3.8346	4.5045	0.8486
Inactive			0		-4.1553	4.9549	0.6213	-8.5472	5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-6.706		3.0374	6.2894	7.3988	8.8367	9.3007	4.1663	5.4852	1.1601	2.6497	3.1097	5.6265	3.3473	-6.706		QC'd by RTI	Inactive			0		-4.5053	1.1341	0.921
Inactive			0		-4.0787	2.9023	0.7611	-27.6521	5.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-19.7101		6.6847	7.7169	3.395	5.0813	15.6323	2.8053	3.0748	0.2861	7.934	5.1569	2.3389	-1.44	-19.7101		QC'd by RTI	Cytotoxic	74.3514	57.1237	20	Single point of activity	-4.1287	2.9023	0.9124
Cytotoxic	57.097	55.0009	21	Partial curve; partial efficacy	-4.2434	3.5722	0.9446	-54.1198	0.881	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-46.6817		1.4496	0.6461	0.8737	4.0413	-0.6397	-8.7051	4.5081	1.2531	3.6101	1.8381	1.5671	-14.0711	-46.6817		QC'd by RTI	Cytotoxic	57.097	72.5271	41	Partial curve; partial efficacy	-4.2434	2.3531	0.9803
Cytotoxic	69.1718	108.7364	42	Partial curve; high efficacy	-4.1601	2.6384	0.9717	-107.0695	1.6669	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-81.1133		4.1213	4.2624	7.2176	2.3256	1.1447	-8.5617	1.5887	3.2024	0.9092	1.8827	-6.6983	-25.0645	-81.1133		QC'd by RTI	Cytotoxic	54.9451	118.0012	41	Partial curve; high efficacy	-4.2601	2.1211	0.9982
Inactive			0					0	0	4		1.2383		1.3315	0.8815	3.3927	4.0726	4.8292	1.1691	4.0541	2.9853	1.3263	0.3239	2.2803	2.4755	1.2383		QC'd by RTI	Inactive			0
Cytotoxic	62.6122	38.4289	20	Partial curve; partial efficacy; poor fit	-4.2033	2.5334	0.9423	-35.9289	2.5	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-27.4407		4.5679	3.273	3.0004	-0.8278	7.0315	1.3297	1.0334	0.9439	1.5864	-0.5383	1.1816	-10.0481	-27.4407		QC'd by RTI	Cytotoxic	55.8032	56.6134	21	Partial curve; partial efficacy	-4.2533	2.5334	0.9455
Cytotoxic	34.6362	40.0854	20	Partial curve; partial efficacy	-4.4605	2.7868	0.9485	-35.5854	4.5	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-37.5554		7.8657	3.0813	6.2549	3.5032	1.5781	4.6429	9.8499	5.0836	1.6334	3.0637	-4.2032	-21.4975	-37.5554		QC'd by RTI	Cytotoxic	48.925	63.3107	41	Partial curve; partial efficacy	-4.3105	2.4064	0.966
Inactive			0		-4.9526	3.5117	0.4728	-12.1793	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-0.8866		2.1045	1.6087	2.2705	-1.9686	-0.7779	-1.6374	1.0274	1.4999	2.176	2.5	-23.0661	-2.7817	-0.8866		QC'd by RTI	Inactive			0		-4.1526	2.6384	0.6052
Inactive			0					0	0	4		-2.8403		3.549	3.0593	8.3454	0.0854	5.4167	-0.8929	0.0322	3.3718	0.2942	2.8684	-1.0825	2.444	-2.8403		QC'd by RTI	Inactive			0		-4.0959	4.9549	0.8672
Inactive			0					0	0	4		0.5712		0.9679	1.0964	2.6156	0.0861	5.5134	3.1497	0.5785	2.8302	1.93	3.1832	-1.6745	3.1686	0.5712		QC'd by RTI	Inactive			0
Inactive			0		-4.5141	4.9549	0.6339	-9.2283	2	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-0.6368		1.348	0.7861	2.6103	0.0177	-0.6993	3.3843	-0.5749	0.0093	3.3876	5.6205	3.6707	-9.3569	-0.6368		QC'd by RTI	Cytotoxic	68.5377	37.0401	20	Partial curve; partial efficacy; poor fit	-4.1641	2.9023	0.9194

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: CAR404

Protocol: Tox21 Assay Protocol Summary:

A double-stable (hCAR and CYP2B6-2.2kb) transfected cell line, derived from human hepatoma (HepG2) cells, was utilized for the duration of the quantitative high-throughput screens. The HepG2-CYP2B6-hCAR cells were dispensed at 2500 cells/4 uL/well in 1536-well white solid bottom plates using a Multidrop Combi. After the assay plates were incubated at 37 C/5% CO2 for 4 hrs, 23 nL of compounds at 15 concentrations (from 5-48 columns) or positive control (from 1 to 4 columns) were transferred to the assay plates using a Pintool station. One uL of CITCO (final concentration = 50 nM) was added, using a Flying Reagent Dispenser, inside each well. After a 23 hr incubation period at 37 C/5% CO2, 1 uL of CellTiter-Fluor reagent was added into each well of the assay plates using a Flying Reagent Dispenser. The fluorescence intensity in the plates was then 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 3.264 uM-Replicate_1	Activity at 8.390 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		-1.2885	-8.2133	-8.1635	0	-7.1502	-6.0582	-1.0685	-6.9497	-7.7422	1.4318	-0.484	-9.89	-5.9739	-1.2885	QC'd by LightBiologicals	Inactive			0
Inactive			0		-4.2137	4.5045	0.3794	-2.0019	-11.5362	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-3.2267	-13.6359	-11.5589	-12.427	-11.9862	-12.3014	-2.0849	-11.776	-12.2205	-11.2807	-10.5655	-12.6043	-10.0799	-3.2267	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-18.8355	-16.5392	-15.7843	-14.6365	-14.6435	-14.8247	-15.1826	-17.2997	-17.0567	-15.571	-15.4498	-16.8771	-18.7769	-18.8355	QC'd by SIGMA	Inactive			0
Cytotoxic	61.1306	68.4991	41	Partial curve; partial efficacy	-4.2137	3.5722	0.9855	-82.6763	-14.1772	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-69.8305	-13.3313	-15.7246	-16.9851	-15.1291	-16.6431	-12.0943	-15.0603	-13.2228	-10.6311	-12.392	-15.5076	-28.0786	-69.8305	QC'd by SIGMA	Cytotoxic	61.1306	88.9181	41	Partial curve; high efficacy	-4.2137	2.4729	0.9648
Inactive			0					0	0	4		-9.4937	-8.4802	-2.4154	-6.8019	-7.6968	-8.7013	-4.9931	-5.9136	-8.161	-5.4834	-5.5854	-7.8666	-8.6242	-9.4937	QC'd by LightBiologicals	Inactive			0		-8.0637	4.9549	0.5744
Inactive			0		-4.2137	3.2975	0.784	-19.6554	0.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-15.5462	0.3011	0.5481	1.6897	2.3515	-1.7628	6.6762	-2.1803	0.3036	-2.6294	-0.6711	-0.2348	-3.468	-15.5462	QC'd by SIGMA	Inactive			0		-4.2137	0.4	0.6227
Inactive			0					0	0	4		-0.8117	-4.0669	-9.8967	-11.0574	-6.4365	-5.9282	-6.3535	-7.6972	-5.2867	-9.8338	-1.3993	-0.8947	-7.6295	-0.8117	QC'd by SIGMA	Inactive			0
Cytotoxic	61.5038	55.6783	21	Partial curve; partial efficacy	-4.2111	3.99	0.9569	-57.7149	-2.0366	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-48.6477	0.2698	1.6175	-2.9758	-3.9648	1.7183	-4.4709	0.3089	-5.9715	-1.9196	-1.5152	-1.5012	-11.187	-48.6477	QC'd by ChemService	Inactive			0		-4.2111	4.9549	0.8972
Inactive			0		-4.1137	4.9549	0.6896	-23.3009	0	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-17.7507	0.5104	-1.5563	1.8378	-3.1933	2.5092	-0.693	-8.0805	1.9262	0.0485	3.9244	-2.1861	1.6782	-17.7507	QC'd by SIGMA	Inactive			0		-4.2137	4.095	0.6638
Cytotoxic	60.5715	107.6807	42	Partial curve; high efficacy	-4.2177	1.8617	0.9797	-127.4822	-19.8016	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-96.5775	-19.6657	-16.6526	-20.809	-21.6607	-19.7704	-14.2217	-18.8965	-22.5975	-21.7271	-20.6249	-34.5795	-53.8367	-96.5775	QC'd by EPA	Cytotoxic	42.8813	102.2387	41	Partial curve; high efficacy	-4.3677	1.9673	0.9874
Cytotoxic	34.2015	50.5616	40	Partial curve; partial efficacy	-4.466	1.4641	0.9284	-54.0991	-3.5375	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-50.0918	-2.7848	-1.073	0.0864	-3.1155	-8.3886	0.2833	-5.2666	-5.937	-8.2702	-10.3681	-18.193	-25.3466	-50.0918	QC'd by Crescent	Cytotoxic	30.4821	44.891	20	Partial curve; partial efficacy	-4.516	1.4781	0.9399
Inactive			0		-3.9637	0.8	0.6909	-31.6	-3.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-23	-4.3769	-2.7884	0.141	-3.552	-4.8242	-6.7976	-4.9877	-2.8309	-6.1986	-3.8792	-6.6066	-8.0591	-23	QC'd by Sigma DiscoveryCPR	Cytotoxic	61.1306	37.5001	20	Single point of activity	-4.2137	3.6272	0.9475
Inactive			0					0	0	4		2.7896	-2.289	0.3967	-3.4023	-0.5931	-3.7326	1.9868	0.266	-0.0437	0.4213	0.1077	0.4591	0.012	2.7896	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		0.2669	0.5726	2.3233	3.2007	-0.4292	1.1869	2.4703	2.2959	2.3954	2.4593	1.9982	0.2769	2.7573	0.2669	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		0.1529	0.8124	2.7817	0.737	3.1797	0.417	1.1829	-3.2988	0.4225	-0.65	0.022	0.9023	0.9947	0.1529	QC'd by SIGMA	Inactive			0
Inactive			0		-4.1137	4.9549	0.7475	-10.5412	2	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-7.1176	1.6652	3.1679	2.2536	0.6925	0.8982	2.2692	1.654	1.0186	2.7189	-0.1298	3.2922	2.2598	-7.1176	QC'd by SIGMA	Inactive			0		-4.5637	4.5045	0.3801
Inactive			0					0	0	4		-3.2742	-0.5739	1.1839	0.6992	-0.1356	-0.9956	-3.9472	-0.3102	0.0264	0.4693	1.5566	0.2082	-3.8232	-3.2742	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-0.7927	-6.5931	-0.004	-0.8743	0.5458	-3.7497	-2.0427	-2.5866	-3.6954	-3.9867	-18.7143	-2.022	2.5912	-0.7927	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-13.9982	-8.8449	-6.7122	-3.2554	-8.551	-4.4661	-2.4558	-5.8647	-10.1231	-5.4289	-3.8809	-5.1227	-8.4815	-13.9982	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-0.2549	-3.2147	-2.0568	-1.3426	-0.2194	1.3207	1.5504	-1.1495	-1.6104	-0.5283	-1.0103	-2.0348	-1.3745	-0.2549	QC'd by LightBiologicals	Inactive			0

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: PGC875

Protocol: Assay Protocol Summary:

The PGC/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 0.00170 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		-0.3468	-0.1007	0.0358	-0.3347	0.2322	2.509	-4.586	0.254	0.4807	1.1646	0.7538	4.1574	-4.8525	-0.3468	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		-3.3197	-5.6995	-7.8071	-6.0662	-4.9082	-8.0484	-7.708	-4.8984	-5.8365	-2.5967	-1.1821	-5.7986	-3.0963	-3.3197	QC'd by SigmaAldrich	Inactive			0
Inactive			0					0	0	4		1.8452	0.9709	1.1435	-0.2406	0.0731	-0.1205	1.2062	-0.1833	0.092	1.2072	0.4706	1.3102	0.4952	1.8452	QC'd by SIGMA	Inactive			0		-4.0173	0.7	0.5777
Inhibitor	34.1317	25.9616	0	Partial curve; partial efficacy	-4.4668	2.3332	0.9617	-25.9616	0	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-24.968	1.6963	0.1516	-1.0916	0.4925	-0.7356	0.5277	2.6658	2.0E-4	-2.8872	-3.0257	-4.5147	-15.6179	-24.968	QC'd by SIGMA	Inhibitor	48.2123	21.7105	0	Partial curve; partial efficacy	-4.3168	1.8265	0.8711
Inactive			0					0	0	4		1.3953	1.9452	1.3018	0.9104	-0.3167	0.4226	1.0707	1.9713	-0.3787	2.9397	0.8346	2.1271	0.2193	1.3953	QC'd by SigmaAldrich	Inactive			0
Inactive			0		-4.0633	4.9549	0.4301	-7.0921	-0.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-4.2434	1.0247	-0.6334	-0.0593	-0.5529	-0.87	0.3563	-3.0599	0.0772	-2.0445	1.2375	-0.9179	-0.0839	-4.2434	QC'd by SIGMA	Inactive			0		-4.3133	3.5117	0.5308
Inactive			0		-5.7585	4.9549	0.3744	-2.0452	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-0.3976	2.4499	1.944	2.7333	-0.7291	0.1852	1.0243	0.3998	0.1524	-5.0377	-4.4579	0.1094	0.3382	-0.3976	QC'd by SigmaAldrich	Inactive			0
Inactive			0					0	0	4		4.0284	1.3091	0.502	-2.9673	0.6114	-3.0343	-5.4369	1.6778	0.7999	2.4312	0.829	0.049	1.0438	4.0284	QC'd by Alfa Aesar	Inactive			0
Inactive			0		-5.2646	4.9549	0.4346	-2.0801	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	1.9834	0.2992	2.4906	-0.2233	0.375	2.714	1.8857	0.4384	-0.2381	1.8609	-3.0122	0.5146	-3.4001	1.9834	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		2.6335	0.0347	1.2684	0.123	-0.3218	-0.7076	-0.3073	1.154	1.449	1.4654	0.8901	0.0407	-0.3496	2.6335	QC'd by SIGMA	Inactive			0
Inactive			0		-4.0972	4.9549	0.4568	5	-0.3003	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	3.4899	-1.5505	0.4897	0.6246	-0.8749	-0.7091	0.3983	-0.3827	1.3845	0.1489	-2.3336	-0.5514	-0.2929	3.4899	QC'd by SigmaAldrich	Inactive			0
Activator	42.5739	23.7613	20	Partial curve; partial efficacy	-4.3709	1.4641	0.9148	24	0.2387	2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	20.5541	0.0053	1.42	-0.1648	0.375	0.5014	1.6438	-0.125	-0.7683	3.7891	4.6183	2.9729	9.9335	20.5541	QC'd by SIGMA	Activator	60.1373	30	20	Partial curve; partial efficacy	-4.2209	2.5334	0.9705
Inactive			0					0	0	4		2.5529	0.4063	-0.0102	0.1895	2.3191	-1.8495	1.7387	-1.9418	-1.5435	3.9927	0.0291	1.3436	0.767	2.5529	QC'd by SIGMA	Inactive			0		-8.3633	1.2876	0.3456
Inactive			0					0	0	4		1.4124	0.584	2.3043	0.5563	1.0034	3.2421	-0.0329	1.7832	-2.0306	2.3786	0.0373	1.3846	-0.4853	1.4124	QC'd by ChemService	Inactive			0
Inactive			0					0	0	4		3.2372	-0.0626	0.3052	0.0902	-0.1746	0.2552	0.3996	-0.288	1.2573	3.132	-0.2762	0.8614	0.2463	3.2372	QC'd by SIGMA	Inactive			0
Inactive			0					0	0	4		2.5441	0.5079	0.2026	0.3539	-0.1377	0.985	-0.3504	-1.2384	1.3258	1.2338	-2.1581	0.1563	1.4551	2.5441	QC'd by SIGMA	Inactive			0
Inactive			0		-4.1722	3.6772	0.6648	-5.8375	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-4.0312	0.7543	1.0675	0.6762	0.0929	2.3083	0.4876	0.5043	2.7882	-0.2495	0.6636	-0.0558	0.1164	-4.0312	QC'd by City Chemical	Inactive			0
Inhibitor	17.3341	35.9459	0	Complete curve; high efficacy	-4.7611	3.132	0.981	-35.9459	0	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-36.7947	-1.1822	-0.3985	-2.1949	2.5399	-2.8881	-1.1533	0.3742	1.4438	2.4728	-1.8207	-20.2287	-32.2128	-36.7947	QC'd by Interchem	Inhibitor	15.449	39.1051	0	Complete curve; high efficacy	-4.8111	2.3332	0.9633
Inactive			0		-4.1799	4.095	0.4925	-4.8451	0.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-3.6209	0.7696	0.0454	1.1275	0.0901	0.1302	0.2945	-0.0082	1.2284	-0.1996	2.4956	-2.2905	0.011	-3.6209	QC'd by SIGMA	Inhibitor	46.7855	37.0005	0	Partial curve; partial efficacy	-4.3299	1.6924	0.9362
Inactive			0					0	0	4		-3.6855	-2.2072	2.4446	0.0953	1.2718	-2.0196	-1.5529	-1.1351	-0.9412	-2.5691	-0.9983	-2.4138	-2.9275	-3.6855	QC'd by SIGMA	Activator	5.4316	31.1612	81	Complete curve; high efficacy	-5.2651	1.3443	0.9707

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: TSHR942

Protocol: Tox21 Assay Protocol Summary:

TSHR-Hek293 cells were dispensed at 800 cells/4uL/well in 1536-well white plates using a Multidrop dispenser. After the assay plates were incubated at a 37 C/5% CO2 incubator for 18 hrs, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a pin tool, followed by 1 ul medium containing Ro20-1724. The plates were incubated at room temperature for 30 min. 2.5 ul/well of cAMP-d2 and 2.5ul/well of anti-cAMP-cryptate was added respectively into the assay plates using a Flying Reagent Dispenser. After 1 hr incubation at room temperature, the fluorescence intensity in the plates was measured using an Envision plate reader. Each test compound was measured at 15 concentrations and in triplicates.

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	W615-Activity_Score-Replicate_1	W615-Fit_LogAC50-Replicate_1	W615-Fit_HillSlope-Replicate_1	W615-Fit_R2-Replicate_1	W615-Fit_InfiniteActivity-Replicate_1	W615-Fit_ZeroActivity-Replicate_1	W615-Fit_CurveClass-Replicate_1	W615-Excluded_Points-Replicate_1	W615-Max_Response-Replicate_1	W615-Activity at 0.0006197232 uM-Replicate_1	W615-Activity at 0.00170 uM-Replicate_1	W615-Activity at 0.00522 uM-Replicate_1	W615-Activity at 0.013 uM-Replicate_1	W615-Activity at 0.030 uM-Replicate_1	W615-Activity at 0.068 uM-Replicate_1	W615-Activity at 0.153 uM-Replicate_1	W615-Activity at 0.349 uM-Replicate_1	W615-Activity at 1.067 uM-Replicate_1	W615-Activity at 3.267 uM-Replicate_1	W615-Activity at 8.386 uM-Replicate_1	W615-Activity at 18.95 uM-Replicate_1	W615-Activity at 42.46 uM-Replicate_1	W615-Activity at 92.41 uM-Replicate_1	Ratio-Activity_Score-Replicate_1	Ratio-Curve_Description-Replicate_1	Ratio-Fit_LogAC50-Replicate_1	Ratio-Fit_HillSlope-Replicate_1	Ratio-Fit_R2-Replicate_1	Ratio-Fit_InfiniteActivity-Replicate_1	Ratio-Fit_ZeroActivity-Replicate_1	Ratio-Fit_CurveClass-Replicate_1	Ratio-Excluded_Points-Replicate_1	Ratio-Max_Response-Replicate_1
Inactive			10				0	0	4		6.7116		5.914	11.0109	0.4857	3.2623	1.8436	2.0064	1.9943	5.4497	8.1268	3.959	3.8452	5.6497	6.7116	10					0	0	4		-2.748
Inactive			10				0	0	4		1.1597		3.4536	0.9481	-0.5241	8.4135	-5.3381	-0.2037	-1.1209	8.4269	11.4489	2.5685	1.5261	5.5113	1.1597	10					0	0	4		-0.2798
Inactive			10				0	0	4		13.6193		19.2497	9.801	12.0925	19.8517	20.5597	17.7386	15.4895	15.2016	8.3273	25.7304	21.9946	13.2265	13.6193	10					0	0	4		-8.0616
Inactive			10				0	0	4		-0.0177		4.0845	12.9261	5.398	2.4038	0.825	7.6863	9.4827	14.7065	5.1151	-0.7592	7.9425	-1.263	-0.0177	10					0	0	4		-2.1171
Inactive			10				0	0	4		3.125		2.3568	5.0938	8.4752	10.988	10.1077	7.6873	8.0763	3.8626	3.4934	5.2109	1.8546	8.9505	3.125	10					0	0	4		-15.6867
Inactive			10				0	0	4		7.4687		0.7772	0.0704	11.3344	7.315	5.4685	4.9758	3.7391	9.3253	-1.6557	4.7163	3.4804	10.6209	7.4687	10		-8.6168	0.3	0.3731	-11.6538	18	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	2.1384
Inactive			10	-5.3637	3.5117	0.3912	-2	-8.8119	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-2.9865		-8.0324	-8.6353	-2.0989	-6.6589	-13.3952	-12.0664	-9.0355	-11.3374	-6.2204	-1.7339	0.0195	-5.6888	-2.9865	10					0	0	4		-24.5166
Activator	37.791	97.193	10				0	0	4		-6.7723		-1.2714	0.9157	-4.0255	-10.6032	-5.9668	0.5902	-3.4901	-1.7017	-13.963	-2.6223	-0.0117	-2.2437	-6.7723	0	Partial curve; high efficacy	-4.4226	1.2221	0.9206	96.8641	-0.3289	2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	81.1085
Inactive			10				0	0	4		1.5703	-3.8349	0.9073	-2.0903	-1.2647	-1.4311	-3.4337	-4.0019	-0.4467	-1.5962	1.9985	1.4791	-3.3903	-4.922	1.5703	10					0	0	4		-4.9352
Inconclusive			10				0	0	4		-0.6217		-8.1939	-9.7496	-1.3131	-1.9656	0.6737	0.907	-13.3517	-7.4235	-3.3313	-2.5924	-1.9513	-5.0812	-0.6217	0	Partial curve; partial efficacy; poor fit	-4.5137	1.6259	0.7426	-35.2959	-4	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-31.4966
Inactive			10				0	0	4		-0.97		-4.3623	-1.4653	9.6687	-8.1041	-8.3111	-5.9686	-3.301	-4.2188	8.9934	-5.4263	0	-0.6903	-0.97	10					0	0	4		-9.314
Inactive			10				0	0	4		-1.4457		-6.8948	0.2171	-2.9459	-4.0435	-7.3456	-1.1919	-9.5752	-2.6175	-0.3368	-10.17	-0.6414	-0.3902	-1.4457	10					0	0	4		-2.246
Activator	9.6787	80.706	10				0	0	4		-5.3519		-9.0236	-6.6327	-5.8557	-0.1803	-16.2183	-5.9643	-10.6841	-5.3049	-7.3617	-3.4598	-16.9691	-11.695	-5.3519	0	Partial curve; high efficacy	-5.0142	0.8	0.9257	76.7855	-3.9205	2.1	0 0 0 0 0 0 1 0 0 0 0 0 0 0 0	75.366
Inactive			10				0	0	4		-2.6023		-5.1436	-20.2543	-4.2156	-18.6587	-1.1774	-0.484	-24.4038	-1.4626	-19.5587	-5.8609	-4.7343	-6.9928	-2.6023	10		-4.1637	0.9	0.3781	-32.4541	1.7273	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-23.2572
Inactive			10	-4.6137	0.9	0.4124	-15.1446	-1.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-0.347		-0.3142	-1.042	0.9937	-0.4332	-5.1727	1.7846	-9.5432	-1.6937	-2.2733	-1.8768	-12.2038	-8.3511	-0.347	10					0	0	4		1.5347
Inhibitor	24.3365	70.807	10				0	0	4		-0.7807		1.9061	-0.7815	-4.8851	-12.6	6.6198	-2.7536	3.0545	4.7978	1.1605	1.4011	1.6918	-6.1939	-0.7807	0	Partial curve; partial efficacy	-4.6137	1.6924	0.6988	-64.307	6.5	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-29.6108
Inactive			10				0	0	4		-0.9049		3.237	2.4766	2.6498	0.4207	-1.3926	1.0889	-11.6659	3.0536	-1.9691	1.0629	3.9096	-0.09	-0.9049	10		-6.2637	4.9549	0.4225	8.5	-0.1632	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-2.6214
Inactive			10	-4.6637	1.4641	0.3698	-14.6386	-2	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-11.0234		-8.0187	-2.8004	2.5896	1.4724	-2.4699	0.0707	-3.2822	1.0981	-1.2965	-10.7454	-0.5498	-16.3655	-11.0234	10					0	0	4		-27.7999
Inactive			10	-6.5642	4.9549	0.4447	4.5	-3.8524	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	5.6033		-4.3385	2.2794	2.7066	-14.0436	-0.8758	-9.5147	3.7776	5.0823	3.9346	5.4942	3.2569	0.8847	5.6033	10		-6.7642	4.9549	0.343	3	-3.0521	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-8.4886
Inhibitor	18.498	30.9115	10				0	0	4		13.2215		6.8822	21.776	4.6648	7.6557	5.48	13.4969	5.2483	7.7271	5.7122	13.4363	6.7754	-1.0204	13.2215	0	Partial curve; partial efficacy; poor fit	-4.7329	4.9549	0.5896	-30.6533	0.2582	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-22.5807

Standard Type	Standard Relation	Standard Value
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	0.6
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1

Standard Type	Standard Relation	Standard Value
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1

Standard Type	Standard Relation	Standard Value
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1

Standard Type	Standard Relation	Standard Value
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	0.6
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1

Standard Type	Standard Relation	Standard Value
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1

Standard Type	Standard Relation	Standard Value
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1

116753-41-4 靶点实验数据

Standard Type	Standard Relation	Standard Value
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	0.6
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1

Standard Type	Standard Relation	Standard Value
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1

Standard Type	Standard Relation	Standard Value
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1
FC	=	1