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

来源：NCGC 靶标：

External ID: SNCA-p-activity-luciferase

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

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

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

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

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

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

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

来源：824 靶标：

External ID: CYP273

Protocol: Tox21 Assay Protocol Summary:

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

Comment: Disclaimer:

Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods. Alternative analysis methods and interpretations of the data are available at EPA (http://actor.epa.gov) and NTP (http://tools.niehs.nih.gov/cebs3/ui/).

Compound Ranking:

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

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL646647

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2000
Volume: 43
Issue: 13
First Page: 2575
Last Page: 2585
DOI: 10.1021/jm0000564

Standard Type	Standard Relation	Standard Value
LogD	=	-0.34
LogD	=	1.8
LogD	=	0.4
LogD	=	2.49
LogD	=	1.47
LogD	=	-2.66
LogD	=	-2.04
LogD	=	-1.24
LogD	=	-0.02
LogD	=	-0.08
LogD	=	0.35
LogD	=	-0.19
LogD	=	-0.02
LogD	=	-0.39
LogD	=	0.11
LogD	=	2.05
LogD	=	1.48
LogD	=	1.47
LogD	=	1.92
LogD	=	-1.34

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

来源：ChEMBL 靶标：Acetylcholinesterase

External ID: CHEMBL5106126

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: RSC Med Chem
Year: 2022
Volume: 13
Issue: 7.0
First Page: 873
Last Page: 883
DOI: 10.1039/d2md00042c

Target ChEMBL ID: CHEMBL220
ChEMBL Target Name: Acetylcholinesterase
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
1.31	IC50	=	1310	nM
0.612	IC50	=	612	nM
0.964	IC50	=	964	nM

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

来源：ChEMBL 靶标：Acetylcholinesterase

External ID: CHEMBL4311823

Protocol: N/A

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

Journal: Bioorg Med Chem
Year: 2019
Volume: 27
Issue: 2
First Page: 442
Last Page: 446
DOI: 10.1016/j.bmc.2018.12.023

Target ChEMBL ID: CHEMBL220
ChEMBL Target Name: Acetylcholinesterase
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
68	IC50	=	68000	nM

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

来源：ChEMBL 靶标：Acetylcholinesterase

External ID: CHEMBL874440

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: 2005
Volume: 48
Issue: 4
First Page: 986
Last Page: 994
DOI: 10.1021/jm049309+

Target ChEMBL ID: CHEMBL220
ChEMBL Target Name: Acetylcholinesterase
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
4.15	IC50	=	4150	nM
0.8	IC50	=	800	nM
0.022	IC50	=	22	nM
0.01	IC50	=	10	nM
0.76	IC50	=	760	nM
0.022	IC50	=	22	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：Acetylcholinesterase

External ID: CHEMBL925438

Protocol: N/A

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

Journal: J Nat Prod
Year: 2007
Volume: 70
Issue: 9
First Page: 1458
Last Page: 1461
DOI: 10.1021/np0702077

Target ChEMBL ID: CHEMBL220
ChEMBL Target Name: Acetylcholinesterase
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	Activity Comment	Data Validity Comment
2.32	IC50	=	2320	nM
113	IC50	=	113000	nM		Outside typical range
	Activity				Not Active
	Activity				Not Active
1.61	IC50	=	1610	nM
9.01	IC50	=	9010	nM
3.85	IC50	=	3850	nM

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

来源：ChEMBL 靶标：MDA-MB-231

External ID: CHEMBL4251886

Protocol: N/A

Comment: Journal: MedChemComm
Year: 2017
Volume: 8
Issue: 4
First Page: 755
Last Page: 766
DOI: 10.1039/C6MD00577B

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

Standard Type	Activity Comment
Activity	Active

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

来源：24983 靶标：Huntingtin

External ID: KUHTS-Muma KU-CaM-Htt INH-01

Protocol: 1; Dispense 45 nl compounds (10 mM stocks) using ECHO 555 to Alpha 384 well assay plates. Dispense 45 nl DMSO to control columns 1 and 2 of 384 well plates.
2; Incubate 5 ul of 6XHis-mHTT (Final, 13 nM) with the compounds for 40 mins at room temperature in buffer containing 10 mM Tris.HCl pH 7.4, 1 mM calcium chloride, 150 mM sodium chloride, 0.1% BSA and 20% glycerol.
3; Dispense 5 ul of 6XGST-CaM (Final 13 nM) in buffer A.
4; Incubation; 1 hour (dark at 25C)
5; Dispense 20 ul of Nickel chelate acceptor beads (Final, 20 ugs/ml) and Glutathione donor beads (Final, 30 ugs/ml). Incubate for 2h, room temperature.
6; Detector: Perkin Elmer Enspire, Alphascreen Module (Excitation 680nm/Emission 570nm).

NOTES (numbers refer to Sequence numbers above)
1. Alphascreen bead incubations were performed in green light, TiterTek setting 400rpm.
2. All incubation and addition steps were followed by mixing and centrifugation at 400g,1 min.
3. The percent inhibition for each compound was calculated as follows:
100- [100 *((Test Compound-Median Low Control) / (Median High Control - Median Low Control))]

Where:
Test_Compound is defined as wells containing His mHTT + GST CaM in the presence of test compound

High_Control is defined as wells containing His mHTT + GST CaM and DMSO.

Low_Control is defined as wells containing His mHTT and DMSO.

Comment: All percent inhibition data reported were normalized to high and low controls on a per-plate basis. The results of primary screening data include compounds contributing to assay signal interference, interference with tags binding to Alpha beads, chelators, process related artifacts etc.. The actives were defined as compounds that inhibited Alphascreen reads to greater than 50%.

Activity at 15 uM	Phenotype
-3.1
4.2
-4.8
-0.6
-3.9
-6
75.3	Inhibitor
-10.3
-7
-2
-3.8
17.6
-4.8
-4.1
-7.8
-7.5
15.2
7.8
-2.5
-13.4

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 1A2

External ID: CHEMBL4017992

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 11
First Page: 2443
Last Page: 2449
DOI: 10.1016/j.bmcl.2017.04.006

Target ChEMBL ID: CHEMBL3356
ChEMBL Target Name: Cytochrome P450 1A2
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	=	75	%

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 1A2

External ID: CHEMBL4017993

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 11
First Page: 2443
Last Page: 2449
DOI: 10.1016/j.bmcl.2017.04.006

Target ChEMBL ID: CHEMBL3356
ChEMBL Target Name: Cytochrome P450 1A2
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	=	75	%

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: CHEMBL4017990

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: 2017
Volume: 27
Issue: 11
First Page: 2443
Last Page: 2449
DOI: 10.1016/j.bmcl.2017.04.006

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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
9.1	IC50	=	9100	nM

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 1A2

External ID: CHEMBL4017991

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 11
First Page: 2443
Last Page: 2449
DOI: 10.1016/j.bmcl.2017.04.006

Target ChEMBL ID: CHEMBL3356
ChEMBL Target Name: Cytochrome P450 1A2
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	=	45	%
Inhibition	>	80	%

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 1A2

External ID: CHEMBL4017989

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: 2017
Volume: 27
Issue: 11
First Page: 2443
Last Page: 2449
DOI: 10.1016/j.bmcl.2017.04.006

Target ChEMBL ID: CHEMBL3356
ChEMBL Target Name: Cytochrome P450 1A2
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
0.24	IC50	=	240	nM
33	IC50	=	33000	nM

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: CHEMBL4017998

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 11
First Page: 2443
Last Page: 2449
DOI: 10.1016/j.bmcl.2017.04.006

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	Standard Units
Inhibition	=	55	%

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 1A2

External ID: CHEMBL4017994

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 11
First Page: 2443
Last Page: 2449
DOI: 10.1016/j.bmcl.2017.04.006

Target ChEMBL ID: CHEMBL3356
ChEMBL Target Name: Cytochrome P450 1A2
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	=	14	%

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

来源：ChEMBL 靶标：HepG2

External ID: CHEMBL4734563

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2021
Volume: 212
First Page: 112997
Last Page: 112997
DOI: 10.1016/j.ejmech.2020.112997

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

Standard Type	Activity Comment
Activity	Toxic

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

来源：ChEMBL 靶标：Acetylcholinesterase

External ID: CHEMBL5628213

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2023
Volume: 259
First Page: 115695
Last Page: 115695
DOI: 10.1016/j.ejmech.2023.115695

Target ChEMBL ID: CHEMBL4078
ChEMBL Target Name: Acetylcholinesterase
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
9.52	IC50	=	9520	nM
11.2	IC50	=	11200	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: BPDCN-GEN22

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

Comment: Compound Ranking:

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

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

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

来源：ChEMBL 靶标：Cholinesterase

External ID: CHEMBL5628215

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2023
Volume: 259
First Page: 115695
Last Page: 115695
DOI: 10.1016/j.ejmech.2023.115695

Target ChEMBL ID: CHEMBL5763
ChEMBL Target Name: Cholinesterase
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
10	IC50	=	10000	nM
15	IC50	=	15000	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: BPDCN-CAL1

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

Comment: Compound Ranking:

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

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

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

来源：ChEMBL 靶标：SH-SY5Y

External ID: CHEMBL4734546

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2021
Volume: 212
First Page: 112997
Last Page: 112997
DOI: 10.1016/j.ejmech.2020.112997

Target ChEMBL ID: CHEMBL614910
ChEMBL Target Name: SH-SY5Y
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	90.6	%

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

来源：ChEMBL 靶标：SH-SY5Y

External ID: CHEMBL4734547

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2021
Volume: 212
First Page: 112997
Last Page: 112997
DOI: 10.1016/j.ejmech.2020.112997

Target ChEMBL ID: CHEMBL614910
ChEMBL Target Name: SH-SY5Y
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	1.2	%

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

来源：ChEMBL 靶标：Amyloid-beta precursor protein

External ID: CHEMBL4005232

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2017
Volume: 127
First Page: 250
Last Page: 262
DOI: 10.1016/j.ejmech.2016.12.048

Target ChEMBL ID: CHEMBL2487
ChEMBL Target Name: Amyloid-beta A4 protein
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	<	5	%
Inhibition	<	5	%
Inhibition	=	30	%
Inhibition	<	5	%

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

来源：ChEMBL 靶标：Lucilia cuprina

External ID: CHEMBL713725

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 1996
Volume: 6
Issue: 1
First Page: 77
Last Page: 80
DOI: 10.1016/0960-894X(95)00562-8

Target ChEMBL ID: CHEMBL613470
ChEMBL Target Name: Lucilia cuprina
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 Units	Activity Comment
LD50	mg.kg-1	Not Determined

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL720271

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 5
First Page: 689
Last Page: 695
DOI: 10.1021/jm00031a019

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
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
ED50	=	5	mg.kg-1
ED50	=	3	mg.kg-1
ED50	=	5	mg.kg-1
ED50	=	3	mg.kg-1

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

来源：ChEMBL 靶标：SH-SY5Y

External ID: CHEMBL4734548

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2021
Volume: 212
First Page: 112997
Last Page: 112997
DOI: 10.1016/j.ejmech.2020.112997

Target ChEMBL ID: CHEMBL614910
ChEMBL Target Name: SH-SY5Y
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	3.6	%

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL720274

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 5
First Page: 689
Last Page: 695
DOI: 10.1021/jm00031a019

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
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
ED50	=	10	mg.kg-1

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

来源：ChEMBL 靶标：SH-SY5Y

External ID: CHEMBL4734549

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2021
Volume: 212
First Page: 112997
Last Page: 112997
DOI: 10.1016/j.ejmech.2020.112997

Target ChEMBL ID: CHEMBL614910
ChEMBL Target Name: SH-SY5Y
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	4.6	%

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

来源：ChEMBL 靶标：Acetylcholinesterase

External ID: CHEMBL4119281

Protocol: N/A

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

Journal: J Nat Prod
Year: 2017
Volume: 80
Issue: 5
First Page: 1493
Last Page: 1504
DOI: 10.1021/acs.jnatprod.6b01178

Target ChEMBL ID: CHEMBL220
ChEMBL Target Name: Acetylcholinesterase
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
11.26	IC50	=	11260	nM

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

来源：ChEMBL 靶标：HepG2

External ID: CHEMBL4005246

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2017
Volume: 127
First Page: 250
Last Page: 262
DOI: 10.1016/j.ejmech.2016.12.048

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

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	50	%

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

来源：ChEMBL 靶标：Amyloid-beta precursor protein

External ID: CHEMBL5385835

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2023
Volume: 88-89
First Page: 117333
Last Page: 117333
DOI: 10.1016/j.bmc.2023.117333

Target ChEMBL ID: CHEMBL2487
ChEMBL Target Name: Amyloid-beta A4 protein
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	=	4.6	%
Inhibition	=	4.6	%
Inhibition	=	4.6	%

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

来源：ChEMBL 靶标：HepG2

External ID: CHEMBL4005245

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2017
Volume: 127
First Page: 250
Last Page: 262
DOI: 10.1016/j.ejmech.2016.12.048

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

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	20	%

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

来源：ChEMBL 靶标：Acetylcholinesterase

External ID: CHEMBL4734537

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2021
Volume: 212
First Page: 112997
Last Page: 112997
DOI: 10.1016/j.ejmech.2020.112997

Target ChEMBL ID: CHEMBL4078
ChEMBL Target Name: Acetylcholinesterase
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
0.6081	IC50	=	608.1	nM

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

来源：ChEMBL 靶标：Cholinesterase

External ID: CHEMBL5385832

Protocol: N/A

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

Journal: Bioorg Med Chem
Year: 2023
Volume: 88-89
First Page: 117333
Last Page: 117333
DOI: 10.1016/j.bmc.2023.117333

Target ChEMBL ID: CHEMBL5763
ChEMBL Target Name: Cholinesterase
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
0.422	IC50	=	422	nM
0.078	IC50	=	78	nM
0.231	IC50	=	231	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：Rattus norvegicus

External ID: CHEMBL788353

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 1994
Volume: 37
Issue: 15
First Page: 2292
Last Page: 2299
DOI: 10.1021/jm00041a007

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
LD50	=	102.2	mg.kg-1

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：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：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: CHEMBL4734576

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2021
Volume: 212
First Page: 112997
Last Page: 112997
DOI: 10.1016/j.ejmech.2020.112997

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
Activity	=	2.4

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

321-64-2 靶点实验数据