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

来源：824 靶标：AR protein [Homo sapiens]

External ID: MDAN535

Protocol: Please refer to other AIDs 743042 and 743041 for detailed assay protocols.

Comment: This summary is written for the purposes of summarizing the compound activities from the project combining the results from both the AR antagonist mode assay (AID 743042) and cell viability counter screen (AID 743041). For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Potency and efficacy were used for determining relative score. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 5 and 30 determined by phenotype.

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/).

Activity Summary	AR Activity	AR Potency (uM)	AR Efficacy (%)	Viability Activity	Viability Potency (uM)	Viability Efficacy (%)	Sample Source
inactive	inactive		0	inactive		0	NCI
inconclusive agonist	inconclusive agonist			inactive		0	NCI
inconclusive antagonist (cytotoxic)	active antagonist	18.12455735	-111.5015527	active antagonist	20.3992366	-95.33077837	NCI
inactive	inactive		0	inactive		0	NCI
inconclusive antagonist (cytotoxic)	active antagonist	33.49145963	-71.97733202	active antagonist	33.49145963	-45.59717193	SigmaAldrich
inconclusive antagonist (cytotoxic)	active antagonist	24.63773286	-89.63619394	inconclusive antagonist	33.49145963	-42.65251674	NCI
inactive	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	NCI
inactive	inactive		0	active antagonist	30.2961402	-37.60775273	NCI
inactive	inactive		0	inconclusive antagonist			Labotest
active antagonist	active antagonist	28.72548756	-74.97879422	inconclusive antagonist	32.33061121	-27.15821987	NCI
active antagonist	active antagonist	27.64399095	-64.36631028	inactive		0	NCI
inactive	inactive		0	inactive		0	NCI
inconclusive antagonist (cytotoxic)	inconclusive antagonist	33.49145963	-64.79576401	active antagonist	32.7130197	-37.67340069	NCI
inactive	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	Chembridge
inconclusive agonist	inconclusive agonist			inactive		0	NCI

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

来源：NCGC 靶标：TDP1 protein [Homo sapiens]

External ID: TDP1100

Protocol: DT40-hTDP1 cells without 20 nM Camptothecin (add 20 microL of DMSO in 1 L of cell culture medium) were dispensed at 400 cells/5microL/well in tissue culture treated 1536-well white wall/solid bottom assay plates (Greiner Bio-One North America, NC, U.S.A.) using a Multidrop Combi 8 channel dispenser (Thermo Fisher, Waltham, MA, USA). 23 nL compounds and controls were transferred using the pin tool (Kalypsys, San Diego, CA, USA) to the assay plates. The assay plates were then incubated at 37 masculineC for a minimum 48 hr. Three microL of Cell Titer Glo solution was added to the plates and incubated at RT in dark for 30 min. Luminescence was read using ViewLux (Perkin Elmer) with 1 sec exposure slow speed, high gain and 2x binning.

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 0.00299 uM	Activity at 0.363 uM	Activity at 1.849 uM	Activity at 9.037 uM	Activity at 46.23 uM	Compound QC
Inactive			0							4		-3.0662	-2.4126	1.9741	-4.0617	-0.6298	-3.0662	QC'd by "Chem Div"
Inactive			0			4.9549	0.7346	-0.808	-4.308	4	0 0 0 0 0	-0.431	-4.308	0.8987	-1.5892	-1.522	-0.431	QC'd by "Chem Div"
Inactive			0			4.9549	0.6448	-12.5127	4.5585	4	0 0 0 0 0	-9.7509	6.5585	1.6006	-0.8104	11.697	-9.7509	QC'd by "Chem Div"
Inhibitor	18.3564	99.0378	41	Partial curve; high efficacy	-4.7362	2.8473	0.9985	-99.5803	-0.5425	-2.1	0 0 0 0 0	-92.8278	-1.5772	-1.9365	1.8258	-13.1847	-92.8278	QC'd by "Chem Div"
Inhibitor	29.0929	42.1815	10	Single point of activity	-4.5362	4.9549	0.9879	-50.8391	-8.6577	-3	0 0 0 0 0	-46.8496	-7.6387	-8.6142	-11.6103	-6.66	-46.8496	QC'd by "Chem Div"
Inhibitor	18.3564	123.8718	41	Partial curve; high efficacy	-4.7362	1.6259	0.9975	-121.4578	2.414	-2.1	0 0 0 0 0	-98.8224	5.0098	-1.1767	-0.5372	-27.2941	-98.8224	QC'd by "Chem Div"
Inhibitor	14.581	109.9073	42	Partial curve; high efficacy	-4.8362	1.8265	0.9637	-106.4086	3.4987	-2.1	0 0 0 0 0	-94.6709	12.0352	-9.7094	6.0901	-28.9742	-94.6709	QC'd by "Chem Div"
Inactive			0			0.3	0.9096	-34.0578	-3.7697	4	0 0 0 0 0	-28.0098	-7.7697	-15.2699	-21.1534	-19.3019	-28.0098	QC'd by "Chem Div"
Inhibitor	29.0929	90.8978	10	Single point of activity	-4.5362	4.4495	0.9936	-90.3368	0.561	-3	0 0 0 0 0	-79.9635	5.0637	-2.1732	-1.6903	0.5114	-79.9635	QC'd by "Chem Div"
Inactive			0			0.3	0.4266	15.2787	-6.7213	4	0 0 0 0 0	10.4803	-5.7213	8.5589	-5.3046	6.719	10.4803	QC'd by "Chem Div"
Inactive			0			1.9673	0.6089	-9.5082	5.2968	4	0 0 0 0 0	-7.9574	7.2968	-1.8903	10.3946	1.3036	-7.9574	QC'd by "Chem Div"
Inhibitor	16.3601	45.5047	10	Single point of activity	-4.7862	4.9549	0.9618	-49.1256	-3.6209	-3	0 0 0 0 0	-48.9315	-7.5358	-6.333	2.7698	-6.0371	-48.9315	QC'd by "Chem Div"
Inactive			0		-5.2862	0.8	0.9747	-26.7427	8.4372	4	0 0 0 0 0	-20.7127	9.4372	2.2965	0.248	-14.6534	-20.7127	QC'd by "Chem Div"
Inactive			0			4.9549	0.9526	-10.3928	12.1594	4	0 0 0 0 0	-10.3008	7.6594	13.8067	14.3816	-9.7278	-10.3008	QC'd by "Chem Div"
Inactive			0			2.2526	0.9456	-15.0824	-3.8247	4	0 0 0 0 0	-14.7061	-2.8247	-5.6912	-3.1226	-9.4063	-14.7061	QC'd by "Chem Div"
Inhibitor	12.9953	78.8447	42	Partial curve; high efficacy	-4.8862	1.5579	0.9935	-82.5518	-3.7072	-2.1	0 0 0 0 0	-72.8175	-6.4603	-0.3489	-8.7793	-32.8366	-72.8175	QC'd by "Chem Div"
Inhibitor	18.3564	49.7424	10	Single point of activity	-4.7362	2.8473	0.9797	-46.1416	3.6008	-3	0 0 0 0 0	-42.7679	-0.8992	4.983	6.9739	-2.5062	-42.7679	QC'd by "Chem Div"
Inactive			0			4.9549	0.8308	-9.799	10.4725	4	0 0 0 0 0	-5.0871	8.4725	8.2561	10.0709	16.081	-5.0871	QC'd by "Chem Div"
Inactive			0			1.8851	0.9722	-5.7685	6.2205	4	0 0 0 0 0	-5.063	6.2205	-1.5445	-7.1037	-5.5678	-5.063	QC'd by "Chem Div"
Inactive			0			0.3	0.842	-31.9249	3.174	4	0 0 0 0 0	-26.7418	-0.826	-13.6909	-13.1344	-14.0869	-26.7418	QC'd by "Chem Div"

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

来源：NCGC 靶标：TDP1 protein [Homo sapiens]

External ID: TDP1101

Protocol: DT40-hTDP1 cells with 20 nM Camptothecin (add 20 microL of 1 mM CPT stock in 1 L of cell culture medium) were dispensed at 400 cells/5microL/well in tissue culture treated 1536-well white wall/solid bottom assay plates (Greiner Bio-One North America, NC, U.S.A.) using a Multidrop Combi 8 channel dispenser (Thermo Fisher, Waltham, MA, USA). 23 nL compounds and controls were transferred using the pin tool (Kalypsys, San Diego, CA, USA) to the assay plates. The assay plates were then incubated at 37 masculineC for a minimum 48 hr. Three microL of Cell Titer Glo solution was added to the plates and incubated at RT in dark for 30 min. Luminescence was read using ViewLux (Perkin Elmer) with 1 sec exposure slow speed, high gain and 2x binning.

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 0.00299 uM	Activity at 0.363 uM	Activity at 1.849 uM	Activity at 9.037 uM	Activity at 46.23 uM	Compound QC
Inhibitor	20.5962	118.891	41	Partial curve; high efficacy	-4.6862	2.3031	0.9994	-116.1669	2.7241	-2.1	0 0 0 0 0	-99.9451	2.7241	4.2572	0.7717	-13.7373	-99.9451	QC'd by "Asinex Ltd."
Inactive			0			0.8	0.9749	-16.1771	2.0057	4	0 0 0 0 0	-13.1466	2.0057	1.2486	-2.8352	-5.7162	-13.1466	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.6148	-11.801	2.2059	4	0 0 0 0 0	-9.7999	-4.7941	3.6452	6.7363	3.1419	-9.7999	QC'd by "Asinex Ltd."
Inactive			0		-5.0362	2.3332	0.9795	-28.8852	-5.2723	4	0 0 0 0 0	-28.1997	-7.2723	-3.3531	-4.7215	-17.5124	-28.1997	QC'd by "Asinex Ltd."
Inhibitor	5.1735	94.6885	84	Complete curve; high efficacy	-5.2862	2.9023	0.9917	-96.1842	-1.4957	-1.1	0 0 0 0 0	-96.0073	-7.5308	4.5779	-6.8491	-81.1577	-96.0073	QC'd by "Asinex Ltd."
Inhibitor	18.3564	94.012	10	Single point of activity	-4.7362	3.6272	0.9999	-96.5346	-2.5226	-3	0 0 0 0 0	-93.107	-2.9055	-1.9361	-2.363	-9.7613	-93.107	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.8434	-31.3086	-2.255	4	0 0 0 0 0	-27.0497	-0.755	-10.521	0.9228	0.8125	-27.0497	QC'd by "Asinex Ltd."
Inactive			0			4.4495	0.7303	-25.728	-7.2492	4	0 0 0 0 0	-25.3982	-8.7492	-13.5128	0.9177	-19.0413	-25.3982	QC'd by "Asinex Ltd."
Inhibitor	20.5962	100.5411	41	Partial curve; high efficacy	-4.6862	2.0937	0.998	-104.3872	-3.8461	-2.1	0 0 0 0 0	-88.9539	-4.1551	-2.0443	-7.1093	-18.8654	-88.9539	QC'd by "Asinex Ltd."
Inhibitor	29.0929	91.4133	10	Single point of activity	-4.5362	4.9549	0.9947	-88.3597	3.0536	-3	0 0 0 0 0	-79.845	-1.1685	2.6559	4.5385	5.7131	-79.845	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.786	-1.8499	12.9954	4	0 0 0 0 1	16.1947	7.9954	18.2295	0.5262	-1.8757	16.1947	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.9259	-4.5454	4.3839	4	0 0 0 0 0	-3.7239	5.3839	4.747	2.666	4.8335	-3.7239	QC'd by "Asinex Ltd."
Inactive			0		-6.2362	4.9549	0.9762	-1.4086	19.4543	4	0 0 0 0 0	1.2086	19.4543	17.7088	-3.3481	-2.3756	1.2086	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.4363	-4.5616	-11.5616	4	0 0 0 0 0	-4.5336	-11.5616	-1.6565	-10.5162	-2.2482	-4.5336	QC'd by "Asinex Ltd."
Inactive			0			0.7	0.9889	6.5184	-6.9816	4	0 0 0 0 0	2.8921	-7.4816	-5.7762	-3.9537	-1.5242	2.8921	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.5926	-22.1394	-0.1559	4	0 0 0 0 0	-20.8088	-4.1559	-8.304	12.2914	-0.0696	-20.8088	QC'd by "Asinex Ltd."
Inhibitor	29.0929	64.2186	10	Single point of activity	-4.5362	4.9549	0.9684	-70.1227	-5.9041	-3	0 0 0 0 0	-64.396	-9.2052	-0.418	-11.9994	-2.9068	-64.396	QC'd by "Asinex Ltd."
Inactive			0			1.21	0.9644	-26.9263	4.8437	4	0 0 0 0 0	-17.9647	6.8437	4.9663	0.5719	-1.9517	-17.9647	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.9261	-29.987	1.9364	4	0 0 0 0 0	-26.9998	0.4364	-0.7582	-0.4532	7.9656	-26.9998	QC'd by "Asinex Ltd."
Inactive			0			4.095	0.4576	1.7803	12.607	4	0 0 0 0 0	6.6132	11.107	-4.9986	0.186	5.2579	6.6132	QC'd by "Asinex Ltd."

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: MDAV150

Protocol: Tox21 Assay Protocol Summary:

MDA-kb2 AR-luc cells were dispensed at 3,000 cells/4 uL/well of culture medium into white wall/solid-bottom 1536-well plates using a Multidrop Combi (ThermoFisher Scientific, Waltham, MA) dispenser. After the assay plates were incubated at a 37C and 0% CO2 for 5 hr, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a Pintool station (Kalypsys, San Diego, CA), followed by addition of 1 uL of agonist (R1881) in culture medium using a Bioraptr Flying Reagent Dispenser (FRD) workstation (Beckman Coulter, Indianapolis, IN, USA). The plates were incubated at a 37C and 0% CO2 for 16 h. After 15.5 h incubation, 1uL of CellTiter-Fluor reagent (Promega) was added using a Bioraptr FRD to each plate for measuring cytotoxicity. The fluorescence intensity was quantified on a ViewLux plate reader (PerkinElmer, Shelton, CT) following 30 min incubation at 37C and 0% CO2.

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 0.0005960927 uM-Replicate_1	Activity at 0.00123 uM-Replicate_1	Activity at 0.00275 uM-Replicate_1	Activity at 0.00614 uM-Replicate_1	Activity at 0.014 uM-Replicate_1	Activity at 0.031 uM-Replicate_1	Activity at 0.068 uM-Replicate_1	Activity at 0.153 uM-Replicate_1	Activity at 0.341 uM-Replicate_1	Activity at 0.761 uM-Replicate_1	Activity at 1.702 uM-Replicate_1	Activity at 3.794 uM-Replicate_1	Activity at 8.468 uM-Replicate_1	Activity at 32.49 uM-Replicate_1	Activity at 70.35 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	Fit_InfiniteActivity-Replicate_2
Inactive			0							4		3.9341		-4.0025	-4.4558	6.8198	-1.1644	-4.9212	2.0138	0.1883	0.932	-6.078	-2.3449	3.0167	3.4002	-5.5441	3.9341	QC'd by NCI	Inactive			0			4.5045	0.5697	8
Cytotoxic	15.6421	110.1479	82	Complete curve; high efficacy	-4.8057	2.7202	0.9603	-107.607	2.5408	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-95.9064		4.7364	0.534	-1.1517	1.4988	5.7269	-3.1384	4.6023	-2.591	5.101	-0.7039	-0.1448	-2.8091	-85.7578	-95.9064	QC'd by NCI	Cytotoxic	26.6032	80.5137	40	Partial curve; high efficacy	-4.5751	3.132	0.9819	-78.1328
Inactive			0			0.3	0.5018	-6.6712	6	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-4.4838		0	7.8412	5.0947	-0.3685	0.9766	-4.3547	-0.6653	3.2131	0	-2.6766	-3.7672	-6.3927	-2.7561	-4.4838	QC'd by NCI	Inactive			0
Cytotoxic	33.4915	53.0235	20	Single point of activity	-4.4751	4.9549	0.9093	-57.314	-4.2905	-3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-50.2755	-6.13	-5.7216	-6.0909	-1.1322	-4.0113	-6.953	-0.8667	-0.5352	-3.8081	-2.7523	-6.4736	-0.2391	-14.0348	-4.1839	-50.2755	QC'd by SigmaAldrich	Cytotoxic	33.4915	43.2161	20	Single point of activity	-4.4751	4.9549	0.9489	-44.7217
Inactive			0			3.0654	0.6448	0.208	34.3218	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-18.8943		33.0382	34.043	-6.7016	5.1112	4.2477	0.0546	7.5121	1.5244	1.0895	4.942	4.9116	9.6713	-8.8416	-18.8943	QC'd by NCI	Cytotoxic	33.4915	38.4028	20	Single point of activity	-4.4751	4.9549	0.832	-38.6215
Inactive			0			4.9549	0.7541	-3.0362	8.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-1.6542		5.8186	11.123	-2.6648	-5.527	-2.1108	-0.7834	-0.2795	-1.3292	-6.2801	-5.9904	-3.6693	-1.3675	-3.1321	-1.6542	QC'd by NCI	Inactive			0			4.9549	0.3332	-0.5
Inactive			0			4.9549	0.8496	1.3923	22	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	4.0466		17.9435	3.103	0.4182	2.1955	-0.1715	2.8235	3.9639	0.0788	-0.239	-2.5898	3.3828	1.7916	0.3974	4.0466	QC'd by NCI	Inactive			0			4.5045	0.9224	-0.7305
Inactive			0			3.5117	0.3927	3	-1.6951	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	2.3532	-0.7162	-0.0074	-1.5142	0.6742	-1.9219	-3.891	-3.1053	-2.3524	-2.8619	-0.949	-1.198	0.6682	-4.7459	2.142	2.3532	QC'd by NCI	Inactive			0
Cytotoxic	31.21	43.4566	20	Single point of activity	-4.5057	4.9549	0.7461	-46.3321	-2.8755	-3	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-45.4236		-23.2298	-4.4995	3.3316	-2.3211	2.1332	-2.3195	1.5412	-1.1787	-5.146	-0.5627	1.3154	-5.0727	-6.7293	-45.4236	QC'd by NCI	Cytotoxic	26.6032	38.8264	20	Partial curve; partial efficacy	-4.5751	3.132	0.8519	-40.8264
Cytotoxic	26.6032	34.7029	20	Partial curve; partial efficacy	-4.5751	2.4064	0.9771	-38.2666	-3.5637	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-31.0555	-4.6672	-2.5088	-5.4716	-4.3602	-4.1809	-2.6891	-4.1367	-1.8067	-1.3031	-4.0865	-2.8527	-4.2279	-4.8434	-16.0218	-31.0555	QC'd by Labotest	Inactive			0			3.0654	0.7575	-18.2037
Cytotoxic	31.21	26.944	20	Partial curve; partial efficacy; poor fit	-4.5057	4.9549	0.8037	-24.944	2	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-24.12		10.5999	1.3585	-0.3563	-0.6056	2.1079	-1.5478	6.1664	2.4623	-1.8928	1.9784	1.1862	0.5248	1.7585	-24.12	QC'd by NCI	Cytotoxic	33.4915	27.3725	20	Partial curve; partial efficacy; poor fit	-4.4751	4.9549	0.8005	-26.3725
Inactive			0			1.6266	0.7987	-19.8502	4.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-14.8751		9.4894	-1.3343	8.7194	2.6074	5.3651	3.2852	5.903	6.9683	3.6469	0.0211	-0.0456	1.4841	-14.2523	-14.8751	QC'd by NCI	Inactive			0
Inactive			0							4		7.3613		7.5196	-7.3951	-0.7023	1.1431	5.9632	0.4882	0.1491	1.0205	5.8317	1.3822	-0.3434	10.5326	6.9654	7.3613	QC'd by NCI	Inactive			0
Cytotoxic	31.21	31.4227	20	Single point of activity	-4.5057	4.9549	0.8431	-33.9227	-2.5	-3	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-33.2689		-9.9006	-5.5288	-1.4219	-0.0243	-6.7803	-3.4216	-2.1107	1.4914	-3.4573	-1.8023	-3.3297	-0.1019	-0.8542	-33.2689	QC'd by NCI	Cytotoxic	33.4915	51.2279	20	Single point of activity	-4.4751	4.9549	0.8738	-54.2347
Inactive			0							4		8.1128		-3.5219	1.6092	3.5704	-3.0567	5.5425	1.128	1.7947	3.921	1.4584	3.0954	5.7098	-1.149	2.9053	8.1128	QC'd by NCI	Inactive			0
Inactive			0			4.9549	0.5401	3	-7.8237	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	1.1178		-1.9427	-14.0198	1.4234	2.6148	8.0159	2.1243	8.1348	-0.0588	6.0614	1.2624	2.4919	1.5963	0.2208	1.1178	QC'd by NCI	Inactive			0
Inactive			0							4		3.4225		3.6223	-3.4431	9.3218	-0.1732	-0.8033	1.8093	-2.3919	3.8119	2.1766	-1.5835	-1.2031	3.8593	1.6271	3.4225	QC'd by NCI	Inactive			0			4.9549	0.3877	1
Inactive			0			4.9549	0.4274	3.5	-1.8189	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	4.6673	-1.0353	-6.0991	0.1105	-0.7736	-1.0905	-3.5416	0.5697	0.1869	2.2758	-5.4321	-2.2238	-3.5628	5.22	0.9921	4.6673	QC'd by Chembridge	Inactive			0
Cytotoxic	27.8159	30.2617	20	Partial curve; partial efficacy; poor fit	-4.5557	4.9549	0.7703	-27.7617	2.5	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-26.4681		-2.2099	0.6146	8.7045	-3.0357	-3.4205	-0.0515	-0.0235	10.8345	5.8364	3.29	3.3276	2.2442	-2.1893	-26.4681	QC'd by NCI	Inactive			0			4.9549	0.7812	-21.5734
Inactive			0							4		-7.1297		0.2395	-3.9245	7.5644	2.9328	5.8312	7.2431	-2.9052	-0.3646	8.8416	4.5655	2.1738	1.5896	1.9706	-7.1297	QC'd by NCI	Inactive			0			4.5045	0.5518	-8.9683

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

来源：824 靶标：RecName: Full=ATPase family AAA domain-containing protein 5; AltName: Full=Chromosome fragility-associated gene 1 protein

External ID: ELG271

Protocol: Please refer to other AIDs 651632 and 651634 for detailed assay protocols.

Comment: This summary is written for the purposes of summarizing the compound activities from the project combining the results from both the ATAD5 assay (AID 651632) and cell viability counter screen (AID 651634). For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Potency and efficacy were used for determining relative score. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 5 and 30 determined by phenotype.

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/).

Activity Summary	ATAD5 Activity	ATAD5 Potency (uM)	ATAD5 Efficacy (%)	Viability Activity	Viability Potency (uM)	Viability Efficacy (%)	Sample Source
active agonist	active agonist	19.33118196	12.17977568	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	TCI
inactive	inactive		0	inactive		0	Alfa Aesar
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inconclusive antagonist	inconclusive antagonist		-22.16843258	active antagonist	30.63785869	-80.36907549	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA
inactive	inactive		0	inactive		0	SIGMA

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: CHEMBL3137727

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (choleostasis)	=	3	references out of a total of 9
Hepatotoxicity (choleostasis)	=	3	references out of a total of 5
Hepatotoxicity (choleostasis)	=	2	references out of a total of 15
Hepatotoxicity (choleostasis)	=	10	references out of a total of 15
Hepatotoxicity (choleostasis)	=	0	references out of a total of 6
Hepatotoxicity (choleostasis)	=	6	references out of a total of 31
Hepatotoxicity (choleostasis)	=	12	references out of a total of 33
Hepatotoxicity (choleostasis)	=	1	references out of a total of 2
Hepatotoxicity (choleostasis)	=	10	references out of a total of 33
Hepatotoxicity (choleostasis)	=	1	references out of a total of 33
Hepatotoxicity (choleostasis)	=	11	references out of a total of 69
Hepatotoxicity (choleostasis)	=	0	references out of a total of 1
Hepatotoxicity (choleostasis)	=	4	references out of a total of 58
Hepatotoxicity (choleostasis)	=	55	references out of a total of 90
Hepatotoxicity (choleostasis)	=	1	references out of a total of 5
Hepatotoxicity (choleostasis)	=	0	references out of a total of 1
Hepatotoxicity (choleostasis)	=	2	references out of a total of 6
Hepatotoxicity (choleostasis)	=	0	references out of a total of 4
Hepatotoxicity (choleostasis)	=	0	references out of a total of 8
Hepatotoxicity (choleostasis)	=	0	references out of a total of 16

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: CHEMBL3137728

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (severe hepatitis)	=	2	references out of a total of 69
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (severe hepatitis)	=	5	references out of a total of 27
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 13
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (severe hepatitis)	=	5	references out of a total of 132
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 23
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 9
Hepatotoxicity (severe hepatitis)	=	5	references out of a total of 34
Hepatotoxicity (severe hepatitis)	=	1	references out of a total of 5
Hepatotoxicity (severe hepatitis)	=	21	references out of a total of 53
Hepatotoxicity (severe hepatitis)	=	1	references out of a total of 1
Hepatotoxicity (severe hepatitis)	=	1	references out of a total of 14
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 3
Hepatotoxicity (severe hepatitis)	=	1	references out of a total of 16
Hepatotoxicity (severe hepatitis)	=	14	references out of a total of 123
Hepatotoxicity (severe hepatitis)	=	0	references out of a total of 4

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

来源：824 靶标：thyroid hormone receptor beta isoform 2 [Rattus norvegicus]

External ID: TRN186

Protocol: Tox21 Assay Protocol Summary:

GH3.TRE-Luc cells were dispensed at 1500 cells/4 uL/well into 1536-well white solid bottom plates using a Multidrop Combi dispenser (Thermo Fisher Scientific Inc., Waltham, MA). After the assay plates were incubated at 37 C for 4 hours, 23 nL of library compound or DMSO controls was transferred to the assay plates by a pintool station (Kalypsys, San Diego, CA), followed by addition of 1 ul of T3 (1 nM, final concentration in the wells) to stimulate TR transactivation. The assay plates were incubated at 37 C for 23.5 h, and then 1 uL of CellTiter-Fluor reagent (Promega, Madision, WI) of measuring cytotoxicity was added to each well using a Bioraptr Flying Reagent Dispenser (FRD) workstation (Beckman Coulter, Indianapolis, IN, USA). The plates were incubated at 37 C and 5% CO2 for additional 30 min, and fluorescence intensity was measured by a ViewLux plate reader (PerkinElmer, Shelton, CT). For measuring luciferase reporter gene activity, 4 uL of ONE-Glo Luciferase Assay reagent (Promega) was added to each well using a Bioraptr FRD (Beckman Coulter), followed by 30 min incubation at room temperature. The luminescence intensity of plates was recorded by a ViewLux plate reader (PerkinElmer, Shelton, CT).

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 0.0005955118 uM-Replicate_1	Activity at 0.00123 uM-Replicate_1	Activity at 0.00275 uM-Replicate_1	Activity at 0.00614 uM-Replicate_1	Activity at 0.014 uM-Replicate_1	Activity at 0.031 uM-Replicate_1	Activity at 0.068 uM-Replicate_1	Activity at 0.153 uM-Replicate_1	Activity at 0.341 uM-Replicate_1	Activity at 0.762 uM-Replicate_1	Activity at 1.702 uM-Replicate_1	Activity at 3.793 uM-Replicate_1	Activity at 8.439 uM-Replicate_1	Activity at 32.49 uM-Replicate_1	Activity at 70.35 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	Fit_InfiniteActivity-Replicate_2
Inactive			0			4.095	0.3471	-11.403	2.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-9.5025	0.1158	-3.1697	-0.3351	5.672	0.8617	14.9017	3.3853	6.9176	-0.2347	0.4322	-0.2614	3.9842	0.0305	-0.2471	-9.5025	QC'd by NCI	Inactive			0
Inhibitor	8.4127	111.3	83	Complete curve; high efficacy	-5.0751	4.5045	0.9828	-108.2456	3.0545	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-112.7558	-1.1572	3.0663	9.0034	3.5445	5.9248	1.7453	9.4229	1.3481	1.146	-12.3856	6.9503	1.0946	-61.7744	-103.2834	-112.7558	QC'd by NCI	Inhibitor	11.8832	114.524	42	Partial curve; high efficacy	-4.9251	2.9523	0.9725	-113.8942
Inhibitor	33.4915	108.4287	10	Single point of activity	-4.4751	4.9549	0.9805	-106.4175	2.0112	-3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-93.3487	-0.013	0.2926	5.809	2.3543	-1.529	-1.8608	1.7268	-1.3214	2.0711	0.4546	6.4268	-1.1736	5.0616	-1.2831	-93.3487	QC'd by NCI	Inhibitor	33.4915	45.2553	10	Single point of activity	-4.4751	4.9549	0.8805	-44.8499
Inhibitor	6.6824	112.3598	84	Complete curve; high efficacy	-5.1751	2.7202	0.9976	-112.3598	0	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-107.8685	1.8367	-0.9852	0.055	-0.0873	-0.0192	-0.2274	1.7063	0.4571	-0.0314	-1.0907	-6.2723	-21.2839	-82.4952	-110.1566	-107.8685	QC'd by SigmaAldrich	Inhibitor	11.8832	118.0814	43	Partial curve; high efficacy	-4.9251	1.8079	0.9544	-118.7095
Inhibitor	6.6824	105.6696	84	Complete curve; high efficacy	-5.1751	4.9549	0.9938	-106.8079	-1.1383	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-105.0726	7.2332	0.2468	-0.2504	-1.5237	-2.6002	-3.7474	-7.12	-3.2409	2.4695	0.0289	-2.5534	-12.3799	-89.7924	-106.5947	-105.0726	QC'd by NCI	Inhibitor	9.4392	121.2202	83	Complete curve; high efficacy	-5.0251	3.99	0.9879	-117.3663
Inactive			0			1.3987	0.58	20	0.7438	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	6.5615	-1.2435	-1.4258	4.6963	4.2256	1.3627	-6.8802	11.4156	-5.2979	3.471	-0.6362	3.9426	10.2077	11.4312	17.9879	6.5615	QC'd by NCI	Inactive			0			4.9549	0.5049	7
Inactive			0							4		8.6584	-0.2536	0.607	0.1862	-7.1446	3.1468	3.8879	-0.667	0.7226	3.4397	5.1914	0.6235	3.6739	-0.0255	0.8919	8.6584	QC'd by NCI	Inactive			0			0.8	0.3846	9
Inactive			0							4		10.5421	0.4395	0.4236	4.4717	1.1049	-1.4586	13.9196	5.5002	-1.0596	3.065	-7.0706	0.0618	1.2025	10.1648	11.163	10.5421	QC'd by NCI	Inactive			0			3.99	0.6064	18
Inactive			0							4		-2.7955	0.9107	0.6334	0.0441	-1.5774	6.6246	6.8752	-6.6198	-1.9147	14.0164	0.0913	3.551	3.409	12.4192	-0.0362	-2.7955	QC'd by NCI	Inactive			0			1.8265	0.721	17
Inhibitor	29.8493	98.4961	40	Partial curve; high efficacy	-4.5251	2.5884	0.9136	-98.0675	0.4287	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-74.2935	6.7706	11.4199	-0.0327	-7.6516	1.0084	-7.6141	-0.0057	-4.1882	-0.0137	-5.3086	9.0593	6.513	-11.2634	-24.6953	-74.2935	QC'd by Labotest	Inhibitor	23.7101	81.2013	41	Partial curve; high efficacy	-4.6251	1.6266	0.9814	-85.328
Inhibitor	11.8832	113.8552	82	Complete curve; high efficacy	-4.9251	3.5117	0.9826	-115.6541	-1.7989	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-108.9022	-2.5735	1.7122	0.0161	-0.9518	-6.5817	11.0269	-0.7611	-7.7167	0.0417	-2.5311	-7.3404	-6.9128	-34.9326	-107.0686	-108.9022	QC'd by NCI	Inhibitor	13.3332	117.6745	82	Complete curve; high efficacy	-4.8751	3.132	0.9752	-119.5106
Inhibitor	11.8832	100.5603	42	Partial curve; high efficacy	-4.9251	2.3031	0.9844	-98.4076	2.1527	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-96.4781	-3.6802	1.4559	1.078	-0.2898	3.5942	11.1555	0.0347	1.6154	5.5371	-0.609	-0.0338	0.0197	-37.731	-72.8614	-96.4781	QC'd by NCI	Inhibitor	11.8832	104.8354	82	Complete curve; high efficacy	-4.9251	2.8473	0.9729	-101.2413
Inactive			0							4		9.1097	16.3536	12.8393	2.6392	2.8418	4.6863	10.9596	6.4998	11.7324	9.7922	1.8074	13.6752	11.7869	11.2418	9.6032	9.1097	QC'd by NCI	Inactive			0			4.9549	0.5713	20.5
Inhibitor	9.4392	111.0144	83	Complete curve; high efficacy	-5.0251	3.0654	0.9851	-108.0572	2.9572	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-104.0184	2.3632	3.2281	0.9898	5.0817	12.3502	0.2029	-2.0107	-1.8136	8.6239	1.9777	1.5258	-9.3399	-43.8626	-105.9384	-104.0184	QC'd by NCI	Inhibitor	11.8832	117.7969	83	Complete curve; high efficacy	-4.9251	3.5117	0.9855	-119.6341
Inactive			0			1.1	0.4999	8.5	0.7601	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	6.7333	-1.1717	7.005	-0.4061	2.2711	-1.8666	0.0923	10.0227	4.1218	6.3138	9.5934	4.8067	6.5405	9.4388	13.0481	6.7333	QC'd by NCI	Inactive			0			3.5117	0.5163	22
Inhibitor	23.7101	30.5371	10	Partial curve; partial efficacy; poor fit	-4.6251	4.4495	0.7197	-30.5371	0	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-29.1975	-0.6822	1.0324	-2.4535	0.1458	-0.1477	-0.2161	-13.6864	-3.4424	1.7945	0.0656	1.378	3.6864	9.5588	-10.7074	-29.1975	QC'd by NCI	Inactive			0			4.9549	0.9007	-21.9629
Inactive			0							4		13.5114	-0.5417	0.0115	-0.0292	11.3153	-0.0034	2.5781	5.3369	4.0109	-1.2999	0.195	2.6113	-0.1351	-0.4336	5.2903	13.5114	QC'd by NCI	Inactive			0			0.8	0.5523	26
Inactive			0							4		0.5778	-0.8927	-0.3832	-2.6058	-1.1779	0.8353	5.6138	-2.8948	4.8776	-1.355	-0.2164	-10.3629	-1.6847	3.3283	-2.91	0.5778	QC'd by Chembridge	Inactive			0
Inhibitor	26.6032	48.3961	20	Partial curve; partial efficacy	-4.5751	4.9549	0.9177	-49.2222	-0.826	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-46.4351	-2.364	0.3688	-9.6388	-2.3442	-2.041	-0.0022	1.473	3.1991	-2.8675	-0.6678	-2.0165	1.0201	6.8251	-11.741	-46.4351	QC'd by NCI	Inhibitor	26.6032	40.0194	10	Single point of activity	-4.5751	4.9549	0.7816	-36.0194
Inhibitor	21.1317	79.0947	41	Partial curve; high efficacy	-4.6751	3.5117	0.7387	-73.177	5.9177	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-68.1538	-0.9821	-2.4893	-8.8857	-2.7095	1.2107	0.3298	-0.1518	-3.4097	5.7435	16.5045	21.7131	39.44	10.1435	-33.7222	-68.1538	QC'd by NCI	Inhibitor	33.4915	68.8104	10	Single point of activity	-4.4751	4.9549	0.782	-64.8654

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: CHEMBL3137729

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 1
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 69
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 5
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 27
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 13
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 1
Hepatotoxicity (chronic liver disease)	=	1	references out of a total of 132
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 23
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 1
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 9
Hepatotoxicity (chronic liver disease)	=	1	references out of a total of 34
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 5
Hepatotoxicity (chronic liver disease)	=	1	references out of a total of 53
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 1
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 14
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 5
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 3
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 16
Hepatotoxicity (chronic liver disease)	=	6	references out of a total of 123
Hepatotoxicity (chronic liver disease)	=	0	references out of a total of 4

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: TRV455

Protocol: Tox21 Assay Protocol Summary:

GH3.TRE-Luc cells were dispensed at 1500 cells/4 uL/well into 1536-well white solid bottom plates using a Multidrop Combi dispenser (Thermo Fisher Scientific Inc., Waltham, MA). After the assay plates were incubated at 37 C for 4 hours, 23 nL of library compound or DMSO controls was transferred to the assay plates by a pintool station (Kalypsys, San Diego, CA), followed by addition of 1 ul of T3 (1 nM, final concentration in the wells) to stimulate TR transactivation. The assay plates were incubated at 37 C for 23.5 h, and then 1 uL of CellTiter-Fluor reagent (Promega, Madision, WI) of measuring cytotoxicity was added to each well using a Bioraptr Flying Reagent Dispenser (FRD) workstation (Beckman Coulter, Indianapolis, IN, USA). The plates were incubated at 37C and 5% CO2 for additional 30 min, and fluorescence intensity was measured by a ViewLux plate reader (PerkinElmer, Shelton, CT).

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 0.0005955118 uM-Replicate_1	Activity at 0.00123 uM-Replicate_1	Activity at 0.00275 uM-Replicate_1	Activity at 0.00614 uM-Replicate_1	Activity at 0.014 uM-Replicate_1	Activity at 0.031 uM-Replicate_1	Activity at 0.068 uM-Replicate_1	Activity at 0.153 uM-Replicate_1	Activity at 0.341 uM-Replicate_1	Activity at 0.762 uM-Replicate_1	Activity at 1.702 uM-Replicate_1	Activity at 3.793 uM-Replicate_1	Activity at 8.439 uM-Replicate_1	Activity at 32.49 uM-Replicate_1	Activity at 70.35 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	Fit_InfiniteActivity-Replicate_2
Inactive			0			4.9549	0.5157	5.6094	-10.5261	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-27.8709	-9.5813	1.553	-23.1602	-8.9484	-8.3464	19.0286	4.5627	14.5395	1.1565	0.4221	0.2719	3.4975	7.1018	1.1664	-27.8709	QC'd by NCI	Inactive			0
Cytotoxic	11.8832	114.3327	82	Complete curve; high efficacy	-4.9251	3.9295	0.9541	-100.9201	13.4126	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-95.1852	4.1131	26.1474	19.5666	8.3323	8.2709	22.1148	23.3593	11.6211	2.5923	-0.2715	21.5788	8.2783	-15.4501	-95.7853	-95.1852	QC'd by NCI	Cytotoxic	13.3332	101.1657	82	Complete curve; high efficacy	-4.8751	3.5117	0.924	-104.4065
Cytotoxic	33.4915	69.6014	20	Single point of activity	-4.4751	4.5045	0.5249	-51.7409	17.8605	-3	0 1 0 0 0 0 0 0 0 0 0 0 0 0 0	-39.6339	34.9344	39.8655	11.2036	0.128	13.1289	4.3074	10.1032	40.1635	43.9714	9.3371	35.801	13.2147	0.8054	10.5036	-39.6339	QC'd by NCI	Inconclusive	10.5909	45.1142	10	Single point of activity	-4.9751	0.8	0.5184	47.3375
Cytotoxic	8.4127	95.0069	83	Complete curve; high efficacy	-5.0751	1.9673	0.9579	-102.9662	-7.9593	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-94.1612	-1.6767	-10.7501	-18.3328	-8.4432	0.3012	-1.3116	-10.0891	-5.1512	-10.2638	-22.1904	-3.3436	-24.9807	-62.5458	-94.2914	-94.1612	QC'd by SigmaAldrich	Cytotoxic	11.8832	90.1582	42	Partial curve; high efficacy	-4.9251	1.5936	0.9327	-91.6733
Cytotoxic	7.4978	81.8463	83	Complete curve; high efficacy	-5.1251	2.3332	0.9281	-89.6388	-7.7925	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-91.0963	-18.9767	1.8287	-17.872	-12.3952	-7.6161	-16.3335	-2.8335	-2.6272	-3.7796	-9.8936	-2.6598	-12.2011	-70.0356	-74.6023	-91.0963	QC'd by NCI	Cytotoxic	7.4978	89.3793	83	Complete curve; high efficacy	-5.1251	2.4064	0.958	-91.4223
Inactive			0							4		9.3224	9.0775	10.9074	0.0119	13.637	7.6888	-14.857	23.0077	-6.1147	0.1121	-5.9251	9.319	16.9465	21.4037	21.6706	9.3224	QC'd by NCI	Inactive			0
Inactive			0							4		8.7281	14.5817	-0.0668	7.0683	-0.1608	0.0013	1.5789	12.1056	-2.1357	5.011	3.2012	-0.2487	6.3162	-7.2009	5.4087	8.7281	QC'd by NCI	Inactive			0			4.9549	0.3678	-32.6446
Inactive			0			1.9673	0.4669	26.5103	2.5876	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	26.3358	9.2026	6.9567	-7.8494	4.7208	9.3084	20.0468	7.737	-11.631	2.3017	-13.6813	3.1622	10.3058	16.4496	22.8307	26.3358	QC'd by NCI	Inactive			0			3.0654	0.3751	-0.4202
Cytotoxic	26.6032	33.6	20	Partial curve; partial efficacy; poor fit	-4.5751	3.99	0.6032	-35.6	-2	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-32.1667	-19.4025	-0.1543	-0.2262	-0.0757	-11.0932	4.6638	-6.5718	-3.5445	5.0901	0.036	-2.184	0.1013	5.1383	-12.1502	-32.1667	QC'd by NCI	Inactive			0
Cytotoxic	29.8493	80.6144	40	Partial curve; high efficacy	-4.5251	3.2475	0.7249	-82.8026	-2.1882	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-67.0487	9.3248	9.4674	-17.343	-9.0088	-18.8502	-4.8122	-4.1352	-5.0412	-6.7317	-5.8644	10.0346	19.8329	-8.8964	-20.6155	-67.0487	QC'd by Labotest	Cytotoxic	29.8493	63.5272	40	Partial curve; partial efficacy	-4.5251	2.7202	0.9071	-66.8238
Cytotoxic	13.3332	104.6921	82	Complete curve; high efficacy	-4.8751	3.5117	0.9601	-100.3353	4.3568	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-99.1727	7.1545	2.8114	6.9308	-0.1572	-4.1058	25.3068	-0.1573	1.0866	6.0598	0.8548	4.7774	-0.6992	-14.6485	-90.6892	-99.1727	QC'd by NCI	Cytotoxic	16.7855	114.7296	42	Partial curve; high efficacy	-4.7751	2.2526	0.9303	-115.7849
Cytotoxic	26.6032	93.0696	40	Partial curve; high efficacy	-4.5751	2.5884	0.7505	-86.4242	6.6454	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-68.9291	-25.4575	21.1952	11.0147	-3.4172	13.6823	28.1635	4.1148	10.7364	9.9096	3.3947	1.3227	6.4626	0.2705	-23.9356	-68.9291	QC'd by NCI	Cytotoxic	26.6032	83.9044	40	Partial curve; high efficacy	-4.5751	3.6272	0.9084	-83.7035
Inactive			0							4		18.5825	30.9283	9.7654	11.0131	6.5759	0.0486	7.9749	5.318	4.2597	1.9569	1.3245	16.8665	11.7198	16.9469	6.6651	18.5825	QC'd by NCI	Inactive			0
Cytotoxic	10.5909	94.2715	82	Complete curve; high efficacy	-4.9751	2.7202	0.9664	-98.4917	-4.2203	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-93.2687	-12.6266	-9.7155	2.7619	1.1691	3.9341	-2.1458	-8.3456	-7.7848	0.2987	-4.4158	-14.4266	-11.7198	-37.3785	-91.2452	-93.2687	QC'd by NCI	Cytotoxic	10.5909	95.5376	82	Complete curve; high efficacy	-4.9751	2.4064	0.9837	-98.3736
Inactive			0							4		21.5123	19.1215	25.006	-1.9411	8.3539	1.0147	-1.1122	12.9401	4.5436	14.7115	16.233	13.4038	18.4026	26.761	19.6012	21.5123	QC'd by NCI	Inactive			0
Inactive			0			2.5334	0.6183	14.3567	-5.9018	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-7.9449	-6.9799	0.2795	7.2032	-12.5846	-2.9847	-20.5724	-7.1225	-1.819	5.0563	11.8064	13.7281	18.9067	23.7112	2.022	-7.9449	QC'd by NCI	Cytotoxic	33.4915	33.9297	20	Single point of activity	-4.4751	4.9549	0.5032	-33.6955
Inactive			0							4		22.0967	6.0118	7.7764	8.9645	24.4887	2.3362	15.8568	11.6016	8.9951	2.1891	0.8753	5.0563	16.9556	-9.0652	9.5995	22.0967	QC'd by NCI	Inactive			0			2.2481	0.3594	18.3831
Inactive			0			4.9549	0.4126	22	-0.4828	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	16.1783	-1.3463	-1.5399	-1.5302	12.584	-0.672	7.8822	-4.8779	0.9615	-0.7224	-1.1373	-9.9856	-1.498	-1.7011	0.5888	16.1783	QC'd by Chembridge	Inactive			0
Cytotoxic	29.8493	59.7593	20	Single point of activity	-4.5251	4.9549	0.7823	-51.5573	8.202	-3	0 0 0 0 0 1 0 0 0 0 0 0 0 0 0	-45.0478	13.232	5.4558	-6.0675	13.7012	4.8368	-25.6815	9.8512	13.657	8.2876	8.3941	-6.4705	17.9604	18.9919	-1.1526	-45.0478	QC'd by NCI	Cytotoxic	33.4915	60.1823	20	Single point of activity	-4.4751	4.9549	0.9381	-56.7139
Cytotoxic	33.4915	77.9606	40	Partial curve; high efficacy	-4.4751	3.5117	0.6902	-85.5053	-7.5447	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-67.8614	-23.92	-6.4036	-24.8169	6.0929	-7.6795	-2.0963	1.7283	-20.917	0.4558	-10.7547	-17.8546	7.586	-12.7766	-19.5831	-67.8614	QC'd by NCI	Cytotoxic	33.4915	67.1761	40	Partial curve; high efficacy	-4.4751	4.9549	0.7237	-73.9128

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: CHEMBL3137730

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Activity Comment
Hepatotoxicity (cirrhosis)	=	references out of a total of 1
Hepatotoxicity (cirrhosis)	=	references out of a total of 69
Hepatotoxicity (cirrhosis)	=	references out of a total of 5
Hepatotoxicity (cirrhosis)	=	references out of a total of 27
Hepatotoxicity (cirrhosis)	=	references out of a total of 13
Hepatotoxicity (cirrhosis)	=	references out of a total of 1
Hepatotoxicity (cirrhosis)	=	references out of a total of 132
Hepatotoxicity (cirrhosis)	=	references out of a total of 23
Hepatotoxicity (cirrhosis)	=	references out of a total of 1
Hepatotoxicity (cirrhosis)	=	references out of a total of 9
Hepatotoxicity (cirrhosis)	=	references out of a total of 34
Hepatotoxicity (cirrhosis)	=	references out of a total of 5
Hepatotoxicity (cirrhosis)	=	references out of a total of 53
Hepatotoxicity (cirrhosis)	=	references out of a total of 1
Hepatotoxicity (cirrhosis)	=	references out of a total of 14
Hepatotoxicity (cirrhosis)	=	references out of a total of 5
Hepatotoxicity (cirrhosis)	=	references out of a total of 3
Hepatotoxicity (cirrhosis)	=	references out of a total of 16
Hepatotoxicity (cirrhosis)	=	references out of a total of 123
Hepatotoxicity (cirrhosis)	=	references out of a total of 4

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3137731

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (granulomatous hepatitis)	=	1	references out of a total of 69
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 27
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 13
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 132
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 23
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 9
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 34
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (granulomatous hepatitis)	=	1	references out of a total of 53
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 1
Hepatotoxicity (granulomatous hepatitis)	=	1	references out of a total of 14
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 5
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 3
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 16
Hepatotoxicity (granulomatous hepatitis)	=	5	references out of a total of 123
Hepatotoxicity (granulomatous hepatitis)	=	0	references out of a total of 4

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: CHEMBL3137732

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 1
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 69
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 5
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 27
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 13
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 1
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 132
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 23
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 1
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 9
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 34
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 5
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 53
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 1
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 14
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 5
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 3
Hepatotoxicity (association with vascular disease)	=	1	references out of a total of 16
Hepatotoxicity (association with vascular disease)	=	0	references out of a total of 123
Hepatotoxicity (association with vascular disease)	=	2	references out of a total of 4

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: CHEMBL3137733

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (steatosis)	=	0	references out of a total of 1
Hepatotoxicity (steatosis)	=	0	references out of a total of 69
Hepatotoxicity (steatosis)	=	0	references out of a total of 5
Hepatotoxicity (steatosis)	=	0	references out of a total of 27
Hepatotoxicity (steatosis)	=	0	references out of a total of 13
Hepatotoxicity (steatosis)	=	0	references out of a total of 1
Hepatotoxicity (steatosis)	=	1	references out of a total of 132
Hepatotoxicity (steatosis)	=	0	references out of a total of 23
Hepatotoxicity (steatosis)	=	0	references out of a total of 1
Hepatotoxicity (steatosis)	=	0	references out of a total of 9
Hepatotoxicity (steatosis)	=	0	references out of a total of 34
Hepatotoxicity (steatosis)	=	0	references out of a total of 5
Hepatotoxicity (steatosis)	=	2	references out of a total of 53
Hepatotoxicity (steatosis)	=	0	references out of a total of 1
Hepatotoxicity (steatosis)	=	0	references out of a total of 14
Hepatotoxicity (steatosis)	=	0	references out of a total of 5
Hepatotoxicity (steatosis)	=	0	references out of a total of 3
Hepatotoxicity (steatosis)	=	0	references out of a total of 16
Hepatotoxicity (steatosis)	=	4	references out of a total of 123
Hepatotoxicity (steatosis)	=	0	references out of a total of 4

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: cmt-p4-fda-celltiter_regid

Protocol: Native S16 cells were seeded in white solid-bottom 1536 well plates at between 500-750 cells/6uL in DMEM medium containing 10% FBS, w/o phenol red. After overnight incubation at 37 degree Celsius/5% C02, 23 nL of compounds or DMSO were delivered to each well using a pin tool, followed by 24h-incubation at 37 degree Celsius/5% C02. Then one volume of CellTiter-Glo assay reagent (Promega) was added to each well for cell viability measured by a ViewLux plate reader (PerkinElmer). The % activity was determined by normalizing to the average readings from wells containing no cells relative to DMSO-treated cells (0% Activity). The concentration-effect curves were then classified based on curve quality (r2), response magnitude and degree of measured activity.

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, toxic compounds are ranked higher than non-toxic compounds.
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. Toxic 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 0.0001640000 uM	Activity at 0.0008220000 uM	Activity at 0.00164 uM	Activity at 0.00382 uM	Activity at 0.00822 uM	Activity at 0.019 uM	Activity at 0.041 uM	Activity at 0.095 uM	Activity at 0.206 uM	Activity at 0.477 uM	Activity at 1.030 uM	Activity at 2.387 uM	Activity at 5.336 uM	Activity at 25.70 uM	Activity at 57.50 uM	Compound QC
Inactive			0							4		-5.0009			-3.8582		8.563		7.7356		-2.6063		8.8494		-2.9002	7.3097	-5.0009	QC'd by "Chemical Block"
Inactive			0		-6.3422	4.9549	0.5937	-12.6682	13.8474	4	0 0 0 0 0 0 0 0	-1.0692			12.3719		0		20.1299		23.1735		-20.7201		-28.5635	0	-1.0692	QC'd by "NIEHS"
Inactive			0		-6.9422	4.9549	0.5344	-2.6603	9	4	0 0 0 0 0 0 0 0	-2.9573			3.551		8.2018		15.5837		-3.4938		0.1855		4.8403	-11.8003	-2.9573	QC'd by "Bionet"
Inactive			0		-8.1422	0.7	0.3748	5.5	-3.3251	4	0 0 0 0 0 0 0 0	7.3531			-1.9376		3.1331		1.2319		3.9118		11.6578		0.79	4.1532	7.3531	QC'd by "Microsource"
Inactive			0		-8.3422	1.111	0.5042	8.5	-8.2077	4	0 0 0 0 0 0 0 1	-0.1414			-5.1731		4.4162		3.9999		7.965		18.5631		4.1768	4.9224	-0.1414	QC'd by "SigmaAldrich"
Cytotoxic	9.0743	38.4457	21	Complete curve; partial efficacy	-5.0422	3.6772	0.9534	-30.6184	7.8273	-1.2	0 0 0 0 0 0 0 0	-31.2048			5.9577		1.4101		15.3411		7.3181		9.3647		3.7902	-29.5419	-31.2048	QC'd by "BIOMOL"
Inactive			0							4		-1.109			3.1285		0.9551		5.4646		5.5291		-22.3079		8.6508	1.0562	-1.109	QC'd by "BIOMOL"
Inactive			0		-4.6422	2.0437	0.4724	-12.2523	4.5	4	0 0 0 0 0 0 0 0	-10.2103			-2.8783		-1.9684		8.1684		2.6522		16.1065		2.7958	-5.0963	-10.2103	QC'd by "Microsource"
Inactive			0							4		-35.0613			-10.1978		-31.4679		-21.1443		-10.6505		-13.0426		-18.8828	-22.614	-35.0613	QC'd by "SigmaAldrich"
Inactive			0							4		-0.4367			8.5443		-1.9023		0.8674		11.7037		12.9035		11.6704	0.94	-0.4367	QC'd by "BIOMOL"
Inactive			0		-8.2922	1.1	0.7007	8.5	-4.9901	4	0 0 0 0 0 0 0 1	-2.7665			-2.4917		4.5073		5.7093		9.1473		11.0943		11.5464	3.6682	-2.7665	QC'd by "Microsource"
Inactive			0							4		-23.2681	1.1336	-28.5363		5.7307		6.3285		-1.7304		2.4702		-11.2804	-23.2681			QC'd by "BIOMOL"
Inactive			0		-5.6422	4.9549	0.5184	-0.1857	7	4	0 0 0 0 0 0 0 1	7.0857			0.4478		11.2257		5.6475		8.4231		8.0861		-0.9881	0.2983	7.0857	QC'd by "BIOMOL"
Inactive			0							4		16.4068			8.4434		11.3184		21.9246		27.4441		8.8877		10.5708	22.6577	16.4068	QC'd by "BIOMOL"
Inactive			0		-8.6422	4.9549	0.9067	0.5	-21.9688	4	0 0 0 0 0 0 0 1	-18.1607			-18.3073		2.546		0.7431		-0.6442		1.951		2.9894	-3.7133	-18.1607	QC'd by "SigmaAldrich"
Inactive			0		-7.7922	4.095	0.6047	6	-4.0429	4	0 0 0 0 0 0 0 1	-6.0398			-4.2024		-3.3323		5.5617		13.545		6.7837		4.2722	0.3922	-6.0398	QC'd by "SigmaAldrich"
Inactive			0		-8.4422	3.2475	0.6851	-5.6099	21	4	0 0 0 0 0 0 0 0	0			19.0978		-3.8976		-10.2909		-16.7583		-7.9421		0	0	0	QC'd by "BIOMOL"
Inactive			0							4		8.3767			-0.8405		6.5815		14.3275		-0.0434		16.5768		1.3065	3.9966	8.3767	QC'd by "BIOMOL"
Inactive			0							4		7.778			8.1853		-2.3072		-1.0449		11.7359		6.1253		-2.3422	11.758	7.778	QC'd by "NIEHS"
Cytotoxic	32.1968	95.4725	40	Partial curve; high efficacy	-4.4922	4.9549	0.992	-92.7231	2.7494	-2.1	0 0 0 0 0 0 0 0	-88.3077			3.5692		-1.3404		3.3676		2.4201		-1.0081		6.7043	-17.8812	-88.3077	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：N/A

External ID: CHEMBL3137734

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Standard Relation	Standard Value	Activity Comment
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 1
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 69
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 5
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 27
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 13
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 1
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 132
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 23
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 1
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 9
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 34
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 5
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 53
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 1
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 14
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 5
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 3
Hepatotoxicity (malignant tumour)	=	6	references out of a total of 16
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 123
Hepatotoxicity (malignant tumour)	=	0	references out of a total of 4

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

来源：NCGC 靶标：Luciferase [Photinus pyralis]

External ID: adst-fluc-km-fda-o1_regid

Protocol: Three microliters/well of substrate- buffer solution (0.01 mM D-Luciferin, 0.01 mM ATP, 50 mM Tris Acetate, 10 mM Mg Acetate, 0.01% Tween-20 and 0.038% BSA final concentrations) were dispensed into white solid-bottom 1536 well plates. Compounds were transferred to the plates in 23nl, and one microliter/well luciferase enzyme-buffer solution (10 nM P. pyralis luciferase and 50 mM Tris Acetate final concentrations) was dispensed yielding a final reaction volume of 4 ul/well. Luciferase luminescence was measured by a ViewLux plate reader within 5 minutes of enzyme-buffer addition. The % activity was determined by normalizing to the average readings of PTC124 (a positive control) relative to DMSO (0% Activity). The concentration-effect curves were then classified based on curve quality (r2), response magnitude and degree of measured activity.

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 0.00164 uM	Activity at 0.00764 uM	Activity at 0.041 uM	Activity at 0.204 uM	Activity at 1.020 uM	Activity at 5.200 uM	Activity at 24.87 uM	Activity at 58.59 uM	Compound QC
Inactive			0		-4.4922	0.3	0.5173	4	-4.6064	4	0 0 0 0 0 0 0 0	1.8042	-4.672	-4.1025	-1.8343	-3.7369	-2.9082	-0.0276	-3.2728	1.8042	QC'd by "SIGMA"
Inactive			0		-4.6922	4.045	0.3458	-8.5893	-0.5	4	0 0 0 0 0 0 0 1	-0.1897	-6.0169	-0.164	0.0158	3.9661	-1.6519	-0.5167	-6.3245	-0.1897	QC'd by "SigmaAldrich"
Inactive			0		-5.3922	4.9549	0.3662	-3.0977	2.5	4	0 0 0 0 0 0 0 1	5.4199	-1.7453	7.3603	0.462	0.523	4.8263	-1.6338	-2.9981	5.4199	QC'd by "SigmaAldrich"
Inhibitor	25.5748	105.3009	40	Partial curve; partial efficacy	-4.5922	1.1705	0.9883	-104.9617	0.3392	-2.2	0 0 0 0 0 0 0 0	-79.5165	-3.7998	1.6445	0.1696	0.2515	2.0913	-17.2656	-49.2902	-79.5165	QC'd by "SigmaAldrich"
Inactive			0		-8.7422	4.4495	0.6878	0	-6.0861	4	0 0 0 0 0 0 0 0	0.6926	-3.8217	1.1634	1.2592	-1.3109	0.3214	-1.0557	-0.3648	0.6926	QC'd by "Chembridge"
Inactive			0		-4.8922	4.9549	0.392	-0.6774	-5.296	4	0 0 0 0 0 0 0 0	-0.8427	-4.0002	-6.8367	-9.83	-2.0415	-1.9351	-6.6372	-0.5645	-0.8427	QC'd by "SigmaAldrich"
Inactive			0							4		-1.0545	-8.3192	6.6299	-1.3001	-1.3674	0.8591	-0.8748	-5.7235	-1.0545	QC'd by "SigmaAldrich"
Inactive			0		-7.0422	0.8	0.711	-0.5	-4.8961	4	0 0 0 0 0 0 0 0	0.0168	-4.0026	-5.3301	-2.4655	-2.9906	0.3651	-2.418	0.1176	0.0168	QC'd by "SigmaAldrich"
Inactive			0		-7.1922	1.4163	0.8466	-0.5	-6.1186	4	0 0 0 0 0 0 0 0	0.8131	-6.3489	-5.3075	-4.1734	-1.7501	1.2452	-2.0927	-0.9638	0.8131	QC'd by "SigmaAldrich"
Inactive			0		-4.4922	4.095	0.7889	-0.6645	-5.3293	4	0 0 0 0 0 0 0 0	-0.9704	-3.9692	-5.7573	-4.8944	-5.7829	-4.2413	-6.1078	-3.7926	-0.9704	QC'd by "SigmaAldrich"
Inactive			0		-4.9922	1.6436	0.9036	-14.2722	1.5	4	0 1 0 0 0 0 0 1	-0.7907	2.649	76.5965	-1.4303	3.1826	0.1904	-2.1374	-11.4768	-0.7907	QC'd by "Bosche"
Inactive			0		-8.6922	4.9549	0.8931	0.5	-8.9826	4	0 0 0 0 0 0 0 0	1.1921	-6.6522	1.3694	0.6742	1.1788	0.5533	0.1933	-1.4165	1.1921	QC'd by "SIGMA"
Inactive			0		-4.5422	1.6436	0.921	-23.3075	1.5	4	0 0 0 0 0 0 0 0	-17.3396	-0.1929	5.8889	1.776	-1.4891	1.5517	0.2982	-9.8359	-17.3396	QC'd by "Bosche"
Inactive			0		-8.2922	2.4729	0.4328	1.5	-4.9037	4	0 0 0 0 0 0 0 0	1.6497	-4.5031	0.0017	0.9528	5.2306	-1.0585	3.9254	-2.2697	1.6497	QC'd by "BIOMOL"
Inactive			0		-5.2422	2.4064	0.7478	-1.9233	2	4	0 0 0 0 0 0 0 0	-0.7389	0.2328	1.8033	2.3121	3.1375	2.1338	0.241	-2.8528	-0.7389	QC'd by "SigmaAldrich"
Inactive			0		-7.7922	4.9549	0.6788	-3.3068	1	4	0 0 0 0 0 0 0 1	4.3181	0.7769	1.4337	-4.839	-0.5865	-4.7983	-2.6758	-3.1585	4.3181	QC'd by "SigmaAldrich"
Inactive			0							4		1.6759	1.4738	-1.4676	-2.8837	0.649	-1.8659	-1.6878	-2.3258	1.6759	QC'd by "Tocris"
Inactive			0							4		-0.4747	0.1407	-1.5018	2.6348	-4.5811	3.188	-1.3074	0.2134	-0.4747	QC'd by "SigmaAldrich"
Inactive			0		-8.0422	4.9549	0.4559	0.3114	4	4	0 0 0 0 0 0 0 0	0.5472	4.1564	2.6823	-3.0739	0.6832	2.7894	1.3999	-0.8902	0.5472	QC'd by "SigmaAldrich"
Inactive			0		-4.3922	4.9549	0.916	14	-3.373	4	0 0 0 0 0 0 0 0	13.8005	-4.4775	-3.8406	-1.7248	-1.4762	-1.9012	-4.2409	-4.0716	13.8005	QC'd by "SigmaAldrich"

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3137735

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Activity Comment
Hepatotoxicity (benign tumour)	=	references out of a total of 1
Hepatotoxicity (benign tumour)	=	references out of a total of 69
Hepatotoxicity (benign tumour)	=	references out of a total of 5
Hepatotoxicity (benign tumour)	=	references out of a total of 27
Hepatotoxicity (benign tumour)	=	references out of a total of 13
Hepatotoxicity (benign tumour)	=	references out of a total of 1
Hepatotoxicity (benign tumour)	=	references out of a total of 132
Hepatotoxicity (benign tumour)	=	references out of a total of 23
Hepatotoxicity (benign tumour)	=	references out of a total of 1
Hepatotoxicity (benign tumour)	=	references out of a total of 9
Hepatotoxicity (benign tumour)	=	references out of a total of 34
Hepatotoxicity (benign tumour)	=	references out of a total of 5
Hepatotoxicity (benign tumour)	=	references out of a total of 53
Hepatotoxicity (benign tumour)	=	references out of a total of 1
Hepatotoxicity (benign tumour)	=	references out of a total of 14
Hepatotoxicity (benign tumour)	=	references out of a total of 5
Hepatotoxicity (benign tumour)	=	references out of a total of 3
Hepatotoxicity (benign tumour)	=	references out of a total of 16
Hepatotoxicity (benign tumour)	=	references out of a total of 123
Hepatotoxicity (benign tumour)	=	references out of a total of 4

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3137736

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)	yes
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)	yes
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)	yes
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)
Hepatotoxicity (animal toxicity known)	yes

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: CHEMBL3137737

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Activity Comment
Hepatotoxicity (successful reintroduction)	yes
Hepatotoxicity (successful reintroduction)	yes
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)	yes
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)
Hepatotoxicity (successful reintroduction)

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: CHEMBL3137738

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Standard Type	Activity Comment
Hepatotoxicity (comment)
Hepatotoxicity (comment)	I/PYRAZINAMIDE
Hepatotoxicity (comment)
Hepatotoxicity (comment)
Hepatotoxicity (comment)
Hepatotoxicity (comment)
Hepatotoxicity (comment)	DUCTOPENIE AC_ANTI-N/-ADN
Hepatotoxicity (comment)	AC_ANTI-N
Hepatotoxicity (comment)
Hepatotoxicity (comment)	RC/NOMIFENSINE
Hepatotoxicity (comment)	RC/DESPRAMINE CHOLESTASE_PROLONGEE
Hepatotoxicity (comment)
Hepatotoxicity (comment)	CHOLESTASE_PROLONGEE
Hepatotoxicity (comment)
Hepatotoxicity (comment)	AC_ANTI-N/-M #CBP
Hepatotoxicity (comment)	ENCEPHALOPATHIE
Hepatotoxicity (comment)
Hepatotoxicity (comment)	ANGIOSARCOME RC/TAMOXIFENE
Hepatotoxicity (comment)	#MNI CHOLESTASE_PROLONGEE DUCTOPENIE #CBP
Hepatotoxicity (comment)	MVO PELIOSE

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

来源：NCGC 靶标：N/A

External ID: CPF001

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

Comment: Compound Ranking:

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

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

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3137739

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Hepatotoxicity (time to onset)
Hepatotoxicity (time to onset)	4 days - 26 weeks
Hepatotoxicity (time to onset)	2 weeks
Hepatotoxicity (time to onset)	3 days - 10 years
Hepatotoxicity (time to onset)
Hepatotoxicity (time to onset)
Hepatotoxicity (time to onset)	2 days - 6 months
Hepatotoxicity (time to onset)	1 day - 10 days
Hepatotoxicity (time to onset)
Hepatotoxicity (time to onset)	1 day - 1.8 years
Hepatotoxicity (time to onset)	1 week - 1 year
Hepatotoxicity (time to onset)	6 months - 5 years
Hepatotoxicity (time to onset)	3 days - 2.3 years
Hepatotoxicity (time to onset)	2 days
Hepatotoxicity (time to onset)	2 days - 9 years
Hepatotoxicity (time to onset)	5 days - 17 days
Hepatotoxicity (time to onset)	1 week
Hepatotoxicity (time to onset)	4 days - 15 years
Hepatotoxicity (time to onset)	1 day - 11 years
Hepatotoxicity (time to onset)	1 month - 3 months

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3137740

Protocol: N/A

Comment: Journal: Gastroenterol Clin Biol
Year: 2004
Volume: 28
Issue: 8-9
First Page: 720
Last Page: 759
DOI: 10.1016/s0399-8320(04)95062-2

Target ChEMBL ID: CHEMBL3879801
ChEMBL Target Name: NON-PROTEIN TARGET
ChEMBL Target Type: NON-MOLECULAR - Target has not been defined at a molecular level, only the non-molecular entity which is affected (e.g., organism, cell line etc)
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Allergic
Hepatotoxicity (mechanism)	Allergic, Reactive metabolite
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Allergic, Dose-dependant
Hepatotoxicity (mechanism)	Allergic
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Dose-dependant, Reactive metabolite
Hepatotoxicity (mechanism)	Allergic, Reactive metabolite
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Mitochondrial toxicity
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Allergic
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)
Hepatotoxicity (mechanism)	Allergic, Reactive metabolite
Hepatotoxicity (mechanism)

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

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

External ID: VSVM-OFFLINE

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

Comment: Compound Ranking:

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

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

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

来源：NCGC 靶标：N/A

External ID: VSVL-OFFLINE

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

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

Comment: Compound Ranking:

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

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

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

来源：824 靶标：N/A

External ID: SPEC167MG

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (DMEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	0.1031	0.1406	-0.0315	0.1262	0.06	0.1031	QC'd by "NCI"
Inactive	4	0.02	-0.0462	-0.0096	-0.0036	-0.0688	0.02	QC'd by "NCI"
Inactive	4	0.0352	-0.0243	0.0133	0.0882	0.0227	0.0352	QC'd by "NCI"
Inactive	4	-0.0032	-0.1412	0.0356	0.0067	-0.0827	-0.0032	QC'd by "SigmaAldrich"
Inactive	4	-0.0421	-6.0E-4	-0.0116	0.0041	8.0E-4	-0.0421	QC'd by "NCI"
Inactive	4	-0.0887	0.0549	0.0119	0	0.0103	-0.0887	QC'd by "NCI"
Inactive	4	0.0549	0.1404	0.0966	0.0264	-0.0015	0.0549	QC'd by "NCI"
Inactive	4	-0.0674	-0.0024	-0.1251	-0.0771	-0.0044	-0.0674	QC'd by "NCI"
Inactive	4	0.0766	0.1121	0.1182	0.1033	-0.0232	0.0766	QC'd by "NCI"
Inactive	4	0.0235	0.0289	-0.0192	0.0237	-0.0101	0.0235	QC'd by "Labotest"
Inactive	4	-1.0E-4	0.0488	0.001	0.0174	0.0628	-1.0E-4	QC'd by "NCI"
Inactive	4	-0.0082	0.1022	0.0965	0.0764	0.0317	-0.0082	QC'd by "NCI"
Inactive	4	0.0407	0.1229	-0.0083	0.1048	0.0701	0.0407	QC'd by "NCI"
Inactive	4	-0.0682	-0.1026	0.0427	-0.0797	-0.01	-0.0682	QC'd by "NCI"
Inactive	4	-0.0179	0.0067	-0.0643	0.0889	-0.0161	-0.0179	QC'd by "NCI"
Inactive	4	-0.0027	-0.0933	-0.0538	-0.0212	-0.0192	-0.0027	QC'd by "NCI"
Inactive	4	-0.0156	-0.0199	-0.013	-0.0358	-0.0233	-0.0156	QC'd by "NCI"
Inactive	4	0.0322	0.0198	0.0576	-0.0058	0.0302	0.0322	QC'd by "Chembridge"
Inactive	4	0.1075	0.0858	0.0749	0.0633	-0.0166	0.1075	QC'd by "NCI"
Inactive	4	-0.186	-0.0569	-0.018	-0.0052	-0.0633	-0.186	QC'd by "NCI"

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

来源：824 靶标：cytochrome P450, family 19, subfamily A, polypeptide 1, isoform CRA_a [Homo sapiens]

External ID: AROA258

Protocol: Tox21 Assay Protocol Summary:

MCF-7 aro ERE cells were cultured in assay medium (Phenol red-free MEM containing 10% charcoal stripped FBS) two days prior to the assay. The cells were dispensed at 1,500 cells/4 uL/well into white wall/solid-bottom 1536-well plates using a Multidrop Combi (ThermoFisher Scientific, Waltham, MA) dispenser. After the assay plates were incubated at 37C and 5% CO2 for 5 h, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a Pintool station (Kalypsys, San Diego, CA), followed by addition of 1 uL of Testosterone (0.5 nM, final concentration in the wells) using a Bioraptr Flying Reagent Dispenser (FRD) workstation (Beckman Coulter, Indianapolis, IN). The plates were incubated at 37C and 5% CO2 for 24 h. After the plates were incubated at 37C and 5% CO2 for 23.5 h, 1 uL of CellTiter-Fluor reagent (Promega, Madison, WI) of measuring cytotoxicity was added using a Bioraptr FRD workstation. The assay plates were incubated at 37C and 5% CO2 for additional 30 min and the fluorescence intensity was quantified by a ViewLux plate reader (PerkinElmer, Shelton, CT). For measuring luciferase reporter gene activity, 4 uL of ONE-Glo reagent (Promega) was added to each plate using a Bioraptr FRD and luminescence was quantified on a ViewLux (PerkinElmer) plate reader after 30 min incubation at room temperature.

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 0.00123 uM-Replicate_1	Activity at 0.00275 uM-Replicate_1	Activity at 0.00614 uM-Replicate_1	Activity at 0.014 uM-Replicate_1	Activity at 0.031 uM-Replicate_1	Activity at 0.068 uM-Replicate_1	Activity at 0.153 uM-Replicate_1	Activity at 0.341 uM-Replicate_1	Activity at 0.763 uM-Replicate_1	Activity at 1.702 uM-Replicate_1	Activity at 3.794 uM-Replicate_1	Activity at 8.468 uM-Replicate_1	Activity at 18.17 uM-Replicate_1	Activity at 32.48 uM-Replicate_1	Activity at 70.35 uM-Replicate_1	Activity at 94.96 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	Fit_InfiniteActivity-Replicate_2
Inactive			0							4		-2.2066	-1.1536	-4.2174	-8.711	-6.6426	-5.9488	-2.0391	-15.718	-3.7027	-4.5545	-2.2801	-3.7857	-12.9599	-13.1214	-9.6886	-2.2066		QC'd by SigmaAldrich	Inactive			0			0.6	0.5242	16
Inhibitor	4.8311	106.1237	84	Complete curve; high efficacy	-5.316	3.9295	0.9965	-109.1556	-3.0318	-1.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-111.611	-2.2326	-0.9982	-2.1761	-2.6217	-1.2536	-0.6776	-10.6612	-7.1504	-2.5933	-3.3688	-27.6728	-95.4648	-108.5642	-108.8003	-111.611		QC'd by SigmaAldrich	Inhibitor	9.6393	108.0442	83	Complete curve; high efficacy	-5.016	2.3332	0.9737	-111.3141
Inactive			0							4		0.5035	-0.5614	-0.6006	1.8325	-12.3047	-7.0616	-6.7801	-7.545	0.0745	-7.0388	-14.6296	-17.129	-10.3065	-10.0495	2.8421		0.5035	QC'd by SigmaAldrich	Inactive			0			0.4	0.7122	12
Activator	4.7867	35.192	0	Complete curve; partial efficacy	-5.32	1.9673	0.7887	39.9365	4.7445	1.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	29.0394	8.8502	9.4882	9.6543	1.8006	8.671	-15.6119	7.8269	13.1439	4.8071	5.6167	15.5177	31.4527	42.7424	46.7822	29.0394		QC'd by SIGMA	Activator	6.0261	39.1541	0	Partial curve; partial efficacy	-5.22	0.9	0.7166	42.3193
Inactive			0							4		13.107	-3.6933	3.8384	-3.8759	-2.7949	15.1013	5.6754	3.9491	-0.481	-0.0087	-1.3572	2.743	0.4844	-0.2286	-0.5066		13.107	QC'd by SigmaAldrich	Inactive			0
Inactive			0			0.3	0.5911	26	1	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	16.507	0.2248	0.1658	4.5428	8.2086	3.073	11.6235	9.3079	2.9632	3.4769	6.9534	17.4361	17.4509	8.2455	20.7042	16.507		QC'd by SIGMA	Inactive			0
Inactive			0			0.5	0.6093	34	2.5186	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	0.0871	-0.0499	4.3743	11.8318	3.8794	6.2479	6.7535	-0.8179	3.2553	8.2416	15.046	6.3935	16.6773	12.0401	26.4628	0.0871		QC'd by SIGMA	Inactive			0
Inactive			0							4		9.8777	25.1376	4.2465	17.2128	0.7307	14.4296	4.6327	2.8838	6.037	8.0146	1.8236	7.76	-0.9897	-0.5399	11.3136		9.8777	QC'd by SIGMA	Inactive			0
Inactive			0			3.132	0.3295	-2.8523	6.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	14.2382	9.0818	2.7818	19.6159	2.056	5.2047	6.7376	2.6057	5.7653	5.5216	3.3095	2.0753	-14.0436	-1.2585	5.1634		14.2382	QC'd by SIGMA	Inactive			0			0.9	0.5962	19
Inactive			0							4		-8.8179	50.4937	3.2948	4.0553	-0.6701	-0.6623	-1.2923	-7.0862	3.7302	-10.6169	7.0748	-9.6132	-5.8222	-0.2724	-6.1574	-8.8179		QC'd by SIGMA	Inactive			0			2.4064	0.4689	-16.5545
Inactive			0							4		8.3791	9.7703	4.9951	1.8698	1.2146	-1.7747	6.2923	7.926	5.2681	4.2254	0.0062	2.7266	2.4832	8.4637	14.1084	8.3791		QC'd by SIGMA	Inactive			0			0.6	0.5142	16
Inactive			0							4		-8.2724	0.0281	-1.4766	-2.2862	1.2577	3.831	-0.4414	2.5303	1.7269	-0.7283	-1.5332	-1.491	-14.2204	1.0809	0.4188		-8.2724	QC'd by SigmaAldrich	Inactive			0
Inactive			0			4.9549	0.3969	-6.0557	4.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-0.1214	7.368	2.9107	0.7293	0.815	9.5667	2.9381	-11.3075	-8.8004	2.375	2.7959	-1.0346	-18.7964	-0.6442	-13.2151		-0.1214	QC'd by SigmaAldrich	Inactive			0
Inactive			0							4		1.4482	3.5852	0.4997	-0.7201	-9.4521	-0.6989	-1.3229	-8.9298	0.7466	1.0939	-11.5869	-1.9343	0.8104	-13.6039	-1.1603		1.4482	QC'd by SIGMA	Inactive			0			2.3332	0.6231	12.5
Inhibitor	60.2613	87.3468	41	Partial curve; high efficacy	-4.22	3.1925	0.9468	-91.7081	-4.3613	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-73.2637	-0.7151	-1.4324	-8.6494	0.3488	-1.0106	-0.8286	-10.6048	-2.9472	-0.5851	-2.1641	-10.2189	-13.2296	-5.2897	-23.1809	-73.2637		QC'd by SigmaAldrich	Inhibitor	53.7079	81.4681	41	Partial curve; high efficacy	-4.27	3.9295	0.9434	-84.2519
Inactive			0			4.9549	0.5801	-7.1836	-0.8297	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-9.1223	-1.2322	-1.1081	-1.7584	-8.8414	-5.325	-10.4209	-6.1753	-4.2522	-4.2314	-10.9863	-7.5165	-5.1054	-7.8585	-8.4654	-9.1223		QC'd by ChemService	Inactive			0			4.9549	0.3578	4.5
Inhibitor	24.3613	103.9838	41	Partial curve; high efficacy	-4.6133	2.3531	0.9238	-97.8232	6.1605	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-96.9207	1.595	-3.3685	-2.9295	-0.3657	-0.6748	10.052	1.0146	2.2092	9.9169	24.2754	26.29	-4.4212	-30.9132	-70.0689	-96.9207		QC'd by SIGMA	Inhibitor	27.3338	108.0537	40	Partial curve; high efficacy	-4.5633	1.9887	0.9107	-103.8107
Inactive			0							4		-1.8107	-0.1985	1.1239	-2.7571	-9.5761	-2.0759	-8.4016	-9.5309	0.2125	-1.6114	-8.3569	-1.504	-7.968	-1.193	-6.8529	-1.8107		QC'd by SigmaAldrich	Activator	42.9692	37.9445	0	Partial curve; partial efficacy	-4.3668	2.7202	0.9113	35.5
Inactive			0							4		-0.8051	-6.3306	-0.3852	-7.0596	-0.1656	-3.4084	-6.7899	-11.8797	-7.7193	-10.2069	-7.5291	-14.8365	-8.1408	-1.5169	-2.1071		-0.8051	QC'd by SigmaAldrich	Activator	0.4363	15.7532	0	Complete curve; partial efficacy; poor fit	-6.3602	4.9549	0.5187	12.5053
Inactive			0							4		-0.5348	0.5678	-2.8997	-2.8437	0.3894	3.491	-6.1008	14.436	-0.8038	1.8706	13.7484	1.2268	-0.0823	1.5329	-0.0037	-0.5348		QC'd by SigmaAldrich	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：N/A

External ID: SPEC167MR

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (DMEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	0.0682	0.1715	0.1552	0.2805	-0.0831	0.0682	QC'd by "APAC"
Inactive	4	0.0073	-0.0393	0.005	-0.0974	0.0307	0.0073	QC'd by "APAC"
Inactive	4	-0.4123	-0.248	-0.1541	-0.1037	-0.0973	-0.4123	QC'd by "APAC"
Inactive	4	0.1933	0.4105	0.2883	0.4464	0.3891	0.1933	QC'd by "APAC"
Inactive	4	0.4416	0.6536	0.726	0.6322	0.7396	0.4416	QC'd by "APAC"
Inactive	4	0.2127	-0.0047	0.0824	0.2587	-0.0109	0.2127	QC'd by "APAC"
Inactive	4	0.1348	0.4017	0.1503	0.0275	0.2103	0.1348	QC'd by "APAC"
Inactive	4	0.1638	0.0784	0.1964	0.3528	0.1037	0.1638	QC'd by "APAC"
Inactive	4	-0.0775	-0.1328	-0.144	-0.2205	-0.105	-0.0775	QC'd by "APAC"
Inactive	4	0.1281	0.0639	0.0321	-0.0101	0.0406	0.1281	QC'd by "APAC"
Inactive	4	-0.4235	-0.3306	-0.3534	-0.2876	-0.4525	-0.4235	QC'd by "APAC"
Inactive	4	0.188	0.2495	0.2132	0.1133	0.3053	0.188	QC'd by "APAC"
Inactive	4	0.2649	0.1337	0.3371	0.1823	-0.0124	0.2649	QC'd by "APAC"
Inactive	4	0.1472	0.4431	0.3547	0.4112	0.4562	0.1472	QC'd by "APAC"
Inactive	4	0.1837	0.114	0.023	0.1645	0.3845	0.1837	QC'd by "APAC"
Inactive	4	-0.5082	-0.4883	-0.5711	-0.5038	-0.4992	-0.5082	QC'd by "APAC"
Inactive	4	-0.2494	-0.1585	-0.0187	-0.265	-0.2494	-0.2494	QC'd by "APAC"
Inactive	4	-0.489	-0.6545	-0.2063	-0.2875	-0.5573	-0.489	QC'd by "APAC"
Inactive	4	-0.1512	-0.1725	-0.2697	-0.1595	-0.2932	-0.1512	QC'd by "APAC"
Inactive	4	0.173	0.2955	0.3007	0.2615	0.3407	0.173	QC'd by "APAC"

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: epac1-activator-v

Protocol: Briefly, three uL of reagents (100 nM EPAC1, 250 nM RAP1B-BODIPY-GDP, 50 uM GDP) were dispensed into a 1536-well Greiner black solid-bottom medium binding assay plate. Controls and test compounds (23 nL) were transferred to the plate via a Kalypsys pin tool equipped with a 1536-pin array. The plates were centrifuged at 1,000 rpm for 15 seconds followed by 5 minute incubation at room temperature. The assay plates were read at 5 minute intervals for 30 minutes in the ViewLux plate reader using 480nm excitation and 540nm emission filters. The results were normalized to the agonist positive control of 6.5 mM cAMP.

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 activators are ranked higher than compounds that showed apparent inhibition.
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 also have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.025 uM	Activity at 0.120 uM	Activity at 0.611 uM	Activity at 3.058 uM	Activity at 15.29 uM	Activity at 75.76 uM	Activity at 149.6 uM	Compound QC
Activator	112.2018	2659.1944	100	Partial curve; high efficacy	-3.95	4.5045	0.9988	2689.24	30.0456	2.1	0 0 0 0 0 0	2175.7605		-2.1864	18.441	20.7973	83.3849	426.7958	2175.7605	QC'd by Microsource
Activator	0.1778	128.3128	95	Complete curve; high efficacy	-6.75	4.9549	0.9927	134.4851	6.1723	1.1	0 0 0 0 0 1	14.509	5.6033	24.7938	142.7655	131.831	127.7753	14.509		QC'd by SigmaAldrich
Activator	0.4467	126.1077	91	Complete curve; high efficacy	-6.35	1.8617	0.9998	123.6363	-2.4714	1.1	0 0 0 0 0 1	0.2688	-2.5844	7.8161	80.257	120.2764	123.3895	0.2688		QC'd by SigmaAldrich
Activator	1.122	117.1254	90	Complete curve; high efficacy	-5.95	2.2481	0.9788	132.4265	15.3011	1.1	0 0 0 0 0	143.3187		15.8094	39.5652	122.9227	119.7824	143.3187		QC'd by Tocris
Activator	112.2018	1122.1776	71	Partial curve; high efficacy	-3.95	4.5045	0.9983	1140.5688	18.3912	2.1	0 0 0 0 0	922.7903			3.2305	7.5889	41.6506	204.8302	922.7903	QC'd by Timtec
Activator	100	709.5673	58	Partial curve; high efficacy	-4	3.99	0.9988	700.7079	-8.8594	2.1	0 0 0 0 0 0	592.8155		-15.9019	-8.6532	4.5286	-20.153	176.4838	592.8155	QC'd by CarsonNewman-SPECS
Activator	79.4328	826.4076	57	Partial curve; high efficacy	-4.1	4.095	0.9972	826.7667	0.3591	2.1	0 0 0 0 0 0	665.6736		-2.5729	-3.4508	-16.7617	25.5851	154.5978	665.6736	QC'd by Prestwick Chemical; Inc.
Activator	100	589.9325	55	Partial curve; high efficacy	-4	3.2475	0.984	613.2979	23.3654	2.1	0 0 0 0 0 0	498.6162		-5.747	1.059	37.6543	62.5313	194.9599	498.6162	QC'd by CarsonNewman-SPECS
Activator	112.2018	558.6566	55	Partial curve; high efficacy	-3.95	4.5045	0.9992	557.2619	-1.3947	2.1	0 0 0 0 0	448.681			-6.8565	-3.8767	7.0632	81.1858	448.681	QC'd by Vitas
Activator	100	612.4753	55	Partial curve; high efficacy	-4	4.5045	0.9972	611.2868	-1.1885	2.1	0 0 0 0 0 0	533.4091		-10.048	-5.6002	-8.2068	21.4265	142.7223	533.4091	QC'd by Pharmacopeia
Activator	100	511.5518	53	Partial curve; high efficacy	-4	4.4495	0.9965	517.5467	5.995	2.1	0 0 0 0 0 0	453.9884		-10.4867	10.4448	3.9744	21.1983	121.4017	453.9884	QC'd by CarsonNewman-SPECS
Activator	112.2018	440.1981	52	Partial curve; high efficacy	-3.95	4.095	0.9989	439.2753	-0.9228	2.1	0 0 0 0 0	348.6312			-5.1918	-3.3018	6.9705	74.6909	348.6312	QC'd by Sequoia
Activator	100	497.635	52	Partial curve; high efficacy	-4	3.6772	0.9977	486.8252	-10.8098	2.1	0 0 0 0 0 0	401.671		-14.9427	-21.3461	-13.1864	2.6858	130.5049	401.671	QC'd by Pharmacopeia
Activator	100	438.5085	51	Partial curve; high efficacy	-4	4.9549	0.9987	437.7956	-0.7128	2.1	0 0 0 0 0 0	392.29		-7.2531	0.2913	-4.176	9.3666	93.145	392.29	QC'd by Pharmacopeia
Activator	56.2341	819.9718	50	Partial curve; high efficacy	-4.25	3.2475	0.9993	802.9227	-17.049	2.1	0 0 0 0 0	787.1792			-7.4836	-10.9833	-14.2075	580.1833	787.1792	QC'd by NCI
Activator	112.2018	363.641	50	Partial curve; high efficacy	-3.95	4.9549	0.9972	355.9752	-7.6658	2.1	0 0 0 0 0 0	293.7089		-16.7363	0.4741	-6.1211	-4.3689	34.2599	293.7089	QC'd by Pharmacopeia
Activator	112.2018	363.0297	50	Partial curve; high efficacy	-3.95	4.5045	0.9992	370.4299	7.4002	2.1	0 0 0 0 0 0	299.7006		3.6943	4.7004	13.0282	5.8575	63.7543	299.7006	QC'd by Pharmacopeia
Activator	100	295.8134	48	Partial curve; high efficacy	-4	3.6272	0.9992	302.0389	6.2255	2.1	0 0 0 0 0 0	251.6991		2.6798	8.4811	8.6778	9.6504	86.3825	251.6991	QC'd by CarsonNewman-SPECS
Activator	100	233.3469	46	Partial curve; high efficacy	-4	4.5045	0.9961	221.7227	-11.6242	2.1	0 0 0 0 0 0	192.4676		-6.6471	-16.5394	-18.4762	-5.6031	42.3638	192.4676	QC'd by CarsonNewman-SPECS
Activator	112.2018	234.6061	46	Partial curve; high efficacy	-3.95	4.9549	0.984	235.2356	0.6295	2.1	0 0 0 0 0 0	197.0148		0.9163	-4.5136	1.9482	17.442	18.7867	197.0148	QC'd by Pharmacopeia

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

来源：824 靶标：RecName: Full=Cellular tumor antigen p53; AltName: Full=Antigen NY-CO-13; AltName: Full=Phosphoprotein p53; AltName: Full=Tumor suppressor p53

External ID: P53823

Protocol: Please refer to other AIDs, 651631 and 651633, for detailed assay protocols.

Comment: This summary is written for the purposes of summarizing the compound activities from the project combining the results from both the P53 assay (AID 651631) and cell viability counter screen (AID 651633). For all inactive compounds, PUBCHEM_ACTIVITY_SCORE is 0. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. Potency and efficacy were used for determining relative score. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 5 and 30 determined by phenotype.

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/).

Activity Summary	Ratio Activity	Ratio Potency (uM)	Ratio Efficacy (%)	530 nm Activity	530 nm Potency (uM)	530 nm Efficacy (%)	460 nm Activity	460 nm Potency (uM)	460 nm Efficacy (%)	Viability Activity	Viability Potency (uM)	Viability Efficacy (%)	Sample Source
inactive	inactive		0	inactive		0	inconclusive agonist		15.55089081	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inconclusive agonist	inconclusive agonist		18.58791134	inactive		0	active agonist	29.84929481	38.73741641	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inconclusive	active agonist	28.72548756	25.5057883	active antagonist	29.84929481	-51.18360188	inactive		0	active antagonist	29.84929481	-98.84256078	SigmaAldrich
inconclusive	inconclusive agonist		14.35525499	inconclusive antagonist	31.61797672	-26.09239449	inactive		0	active antagonist	26.603212	-72.63099375	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inconclusive antagonist			Labotest
inconclusive	active agonist	33.49145963	64.83524463	active antagonist	33.49145963	-59.84708639	inactive		0	inconclusive antagonist	28.17955142	-95.15844265	NCI
inconclusive agonist	inconclusive agonist		10.75907896	inactive		0	active agonist		19.07705083	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inconclusive	inconclusive agonist	33.49145963	79.63843875	inconclusive antagonist	31.61797672	-53.76954664	inactive		0	active antagonist	29.84929481	-106.2599059	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI
inactive	inactive		0	inactive		0	inactive		0	inactive		0	Chembridge
inactive	inactive		0	inactive		0	inactive		0	inactive		0	NCI

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: SPEC167CG

Protocol: Tox21 Assay Protocol Summary:

2,000 HEK293 cells in 5 uL of culture medium containing 10% dialyzed FBS per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (Thermo Scientific). The assay plates were incubated for 4-5 hr at 37C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys, San Diego, CA). After the assay plates were incubated overnight at 37C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.0303	-0.0426	0.0285	-0.0919	0.0085	-0.0303	QC'd by "NCI"
Inactive	4	0.0853	-0.0658	0.0201	9.0E-4	0.0628	0.0853	QC'd by "NCI"
Inactive	4	0.1673	0.0418	0.0156	0.0204	-0.0098	0.1673	QC'd by "NCI"
Inactive	4	-0.198	0.0219	0.016	0.0235	0.0689	-0.198	QC'd by "SigmaAldrich"
Inactive	4	0.0038	-0.0014	-0.0082	5.0E-4	-0.117	0.0038	QC'd by "NCI"
Inactive	4	0.0026	-0.0041	-0.0176	0.0697	-0.0148	0.0026	QC'd by "NCI"
Inactive	4	0.1333	-0.0845	-0.0206	-0.0131	0.1203	0.1333	QC'd by "NCI"
Inactive	4	0.0369	0.0044	0.0618	-0.0107	0.0157	0.0369	QC'd by "NCI"
Inactive	4	-0.0215	0.0255	0.0153	0.103	0.0492	-0.0215	QC'd by "NCI"
Inactive	4	-0.0028	0.0878	0.0034	-0.0162	3.0E-4	-0.0028	QC'd by "Labotest"
Inactive	4	0.0221	0.0083	-0.0285	-0.0406	0.1079	0.0221	QC'd by "NCI"
Inactive	4	0.0243	0.1002	0.0847	0.0514	-0.0022	0.0243	QC'd by "NCI"
Inactive	4	0.0068	0.024	-0.0013	0.0328	-0.1105	0.0068	QC'd by "NCI"
Inactive	4	0.0309	0.0251	-0.2255	-0.1044	-0.0793	0.0309	QC'd by "NCI"
Inactive	4	-0.0428	-0.0779	-0.0741	0.011	0.0229	-0.0428	QC'd by "NCI"
Inactive	4	0.0766	0.0357	-0.0213	0.0861	-0.0126	0.0766	QC'd by "NCI"
Inactive	4	-0.0349	-0.0548	-0.0746	-0.0452	-0.1742	-0.0349	QC'd by "NCI"
Inactive	4	0.1565	0.0104	0.0178	-0.032	0.0241	0.1565	QC'd by "Chembridge"
Inactive	4	-0.0507	0.0691	-0.0184	0.0195	0.0897	-0.0507	QC'd by "NCI"
Inactive	4	-0.0232	-0.1816	-0.1161	-0.2126	-0.2187	-0.0232	QC'd by "NCI"

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: epac1-inhibitor-v

Protocol: Briefly, three uL of reagents (100 nM EPAC1, 250 nM RAP1B-BODIPY-GDP, 50 uM GDP) were dispensed into a 1536-well Greiner black solid-bottom medium binding assay plate. Controls and test compounds (23 nL) were transferred to the plate via a Kalypsys pin tool equipped with a 1536-pin array. The plates were centrifuged at 1,000 rpm for 15 seconds followed by 5 minute incubation at room temperature. The assay plates were read at 5 minute intervals for 30 minutes in the ViewLux plate reader using 480nm excitation and 540nm emission filters. The results were normalized to the agonist positive control ATA and DMSO.

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	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.120 uM	Activity at 0.202 uM	Activity at 0.611 uM	Activity at 1.089 uM	Activity at 3.058 uM	Activity at 5.503 uM	Activity at 15.29 uM	Activity at 27.41 uM	Activity at 75.76 uM	Activity at 149.6 uM	Activity at 201.4 uM	Compound QC
Inactive	4.9549	0.7824	1.5059	12.5	4	0 0 0 0 0 0	2.5014	8.6579		16.7333		7.679		-0.4118		3.2398	2.5014		QC'd by Pharmacopeia
Inactive	4.9549	0.5059	2	22.5	4	0 0 0 0 0 0	6.2536	23.1671		31.5741		20.3971		12.3231		23.6931	6.2536		QC'd by Pharmacopeia
Inactive	3.0654	0.4875	6	14	4	0 0 0 0 0 0	7.1178	13.8537		13.0635		10.2396		19.9104		9.8496	7.1178		QC'd by Pharmacopeia
Inactive	4.9549	0.8513	-6.1222	14.5	4	0 0 0 0 0 0	-2.6019	18.6181		15.6971		11.9589		10.6497		12.3116	-2.6019		QC'd by Pharmacopeia
Inactive	4.9549	0.444	1	-8.9353	4	0 0 0 0 0 0	4.128	-6.6128		2.8591		5.135		-4.2457		-1.6866	4.128		QC'd by Pharmacopeia
Inactive	0.9	0.6078	1.5	7	4	0 0 0 0 0 0	3.2802	4.9355		7.5212		2.2467		1.4536		0.7626	3.2802		QC'd by Pharmacopeia
Inactive					4		15.8078	23.8467		15.2102		5.4007		17.1177		11.7038	15.8078		QC'd by Pharmacopeia
Inactive					4		-4.3249	4.3564		0.9262		-8.2609		6.6136		3.2318	-4.3249		QC'd by Pharmacopeia
Inactive	4.9549	0.386	6.5	16	4	0 0 0 0 0 1	18.5613	14.4696		22.6167		10.2425		16.2585		8.0741	18.5613		QC'd by Pharmacopeia
Inactive	4.9549	0.7935	15	-5.3851	4	0 0 0 0 0 0	16.1015	-1.1543		20.9641		12.4561		14.2395		11.4227	16.1015		QC'd by Pharmacopeia
Inactive	4.5045	0.9473	10.5	22	4	0 0 0 0 0 0	8.6846	21.3965		22.3063		12.7817		10.4065		12.724	8.6846		QC'd by Pharmacopeia
Inactive	0.9	0.7228	2.6804	26	4	0 0 0 0 0 0	-2.7663	19.5819		6.4245		5.729		8.0359		4.8741	-2.7663		QC'd by Pharmacopeia
Inactive	4.4495	0.861	16.5	8.5	4	0 0 0 0 0 1	9.315	8.5106		10.8538		6.2271		15.3684		16.5398	9.315		QC'd by Pharmacopeia
Inactive	4.9549	0.5741	10.5	0.7083	4	0 0 0 0 0 0	12.2191	4.1249		-2.3265		14.4634		3.8399		10.7866	12.2191		QC'd by Pharmacopeia
Inactive					4		9.7084	13.4221		8.3748		0.3338		10.1018		18.0457	9.7084		QC'd by Pharmacopeia
Inactive	4.9549	0.4502	-7.4141	8.5	4	0 0 0 0 0 0	-4.5118	9.0559		14.9898		-2.0146		10.2874		8.4395	-4.5118		QC'd by Pharmacopeia
Inactive	4.9549	0.6758	28	0.2443	4	0 0 0 0 0 0	23.0495	7.0826		-6.4631		4.1349		2.386		-6.0302	23.0495		QC'd by Pharmacopeia
Inactive	4.4495	0.7608	-2.5925	6.5	4	0 0 0 0 0 1	8.9695	3.4459		5.6768		9.8855		-0.0456		-2.1604	8.9695		QC'd by Pharmacopeia
Inactive	2.6384	0.665	13.5	20	4	0 0 0 0 0 0	13.5742	16.0359		22.5098		21.2723		19.3862		14.3408	13.5742		QC'd by Pharmacopeia
Inactive					4		-3.2632		-16.2622		-13.7616		-11.6684		-9.5243		-17.6211	-3.2632	QC'd by Prestwick Chemical; Inc.

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: SPEC167MB

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (DMEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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	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 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive					4		-0.06	0.0769	-0.0561	-0.0534	0.0765	-0.06	QC'd by "NCI"
Inactive					4		-0.0286	0.0185	0.1543	0.0397	0.0134	-0.0286	QC'd by "NCI"
Inactive					4		1.2551	0.1173	0.0145	0.0707	0.5155	1.2551	QC'd by "NCI"
Inactive					4		0.038	0.0229	-0.1395	-0.0188	0.4204	0.038	QC'd by "SigmaAldrich"
Inactive					4		1.325	0.0766	0.1836	-0.1024	0.0771	1.325	QC'd by "NCI"
Inactive					4		0.1088	-0.1243	0.0941	-0.0246	-0.0455	0.1088	QC'd by "NCI"
Inactive					4		0.0026	0.0529	-0.1116	-0.1678	-0.1172	0.0026	QC'd by "NCI"
Inactive					4		0.1734	0.0511	-0.0642	0.11	-0.1376	0.1734	QC'd by "NCI"
Inactive					4		0.0031	-0.0257	-0.0731	-0.021	-0.0149	0.0031	QC'd by "NCI"
Inactive	4.095	0.9872	2.5	0	4	0 0 0 0 0	2.5108	0.0057	0.2628	0.0134	0.7754	2.5108	QC'd by "Labotest"
Inactive					4		-0.0595	0.0115	-0.0313	0.0454	0.0652	-0.0595	QC'd by "NCI"
Inactive					4		0.7551	-0.003	0.069	0.1422	0.0694	0.7551	QC'd by "NCI"
Inactive					4		-0.0762	-0.099	-0.1475	0.0756	-0.1338	-0.0762	QC'd by "NCI"
Inactive					4		0.0533	-0.1182	-0.0085	0.0808	-0.0881	0.0533	QC'd by "NCI"
Inactive					4		1.4117	-0.0519	-0.0295	-0.0567	0.2324	1.4117	QC'd by "NCI"
Inactive					4		0.1525	0.0228	0.1029	0.0328	0.1191	0.1525	QC'd by "NCI"
Inactive					4		0.9752	0.1286	-0.0289	-0.0041	-0.0159	0.9752	QC'd by "NCI"
Inactive					4		0.09	0.1116	0.0522	-0.0224	-0.1768	0.09	QC'd by "Chembridge"
Inactive					4		0.1276	0.0912	0.0422	0.079	0.0871	0.1276	QC'd by "NCI"
Inactive					4		-0.0504	0.0017	0.0374	-0.2014	-0.0226	-0.0504	QC'd by "NCI"

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: SPEC478MG

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (MEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent 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.

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/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.0468	-1.0E-4	-0.0634	-0.0128	-0.1309	-0.0468	QC'd by "NCI"
Inactive	4	-0.0217	0.0466	-0.0412	0.0033	0.0551	-0.0217	QC'd by "NCI"
Inactive	4	-0.0248	-0.0045	0.0622	-0.0373	0.0284	-0.0248	QC'd by "NCI"
Inactive	4	0.0186	0.054	0.055	-7.0E-4	0.0812	0.0186	QC'd by "SigmaAldrich"
Inactive	4	0.0242	0.0727	0.1578	-0.0148	0.0286	0.0242	QC'd by "NCI"
Inactive	4	0.0887	0.0362	0.1379	0.0416	0.0312	0.0887	QC'd by "NCI"
Inactive	4	0.1031	0.0424	-0.0028	-0.0647	0.012	0.1031	QC'd by "NCI"
Inactive	4	0.022	-0.0199	0.0104	-0.0142	0.0307	0.022	QC'd by "NCI"
Inactive	4	0.5819	0.119	0.0591	0.0329	0.0586	0.5819	QC'd by "NCI"
Inactive	4	-0.0123	0.0458	0.0457	-0.0388	0.0399	-0.0123	QC'd by "Labotest"
Inactive	4	-0.0094	-0.0256	0.0289	-0.0076	0	-0.0094	QC'd by "NCI"
Inactive	4	0.1195	0.0745	0.0067	0.004	-0.0597	0.1195	QC'd by "NCI"
Inactive	4	-0.0059	-0.0564	0.0147	0.0049	-0.0156	-0.0059	QC'd by "NCI"
Inactive	4	-0.0547	0.0295	-0.0247	-0.0665	-0.0356	-0.0547	QC'd by "NCI"
Inactive	4	-0.0413	-0.0059	-0.1195	-0.0027	-0.0175	-0.0413	QC'd by "NCI"
Inactive	4	0.175	-0.0045	0.1129	0.0659	0.0627	0.175	QC'd by "NCI"
Inactive	4	-0.0317	-0.0316	-0.0105	0.0141	-0.0074	-0.0317	QC'd by "NCI"
Inactive	4	0.0621	0.0243	-0.052	0.1691	0.0112	0.0621	QC'd by "Chembridge"
Inactive	4	0.0158	-0.0248	0.0493	-0.0242	-0.0288	0.0158	QC'd by "NCI"
Inactive	4	-0.0654	-0.1331	-0.0734	-0.0393	0.0109	-0.0654	QC'd by "NCI"

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: SPEC478CB

Protocol: Tox21 Assay Protocol Summary:

2,000 HepG2 cells in 5 uL of culture medium (MEM containing 10% FBS) per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). The assay plates were incubated overnight at 37 C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys , San Diego, CA). After the assay plates were incubated for 1 hr at 37 C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590 nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent 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.

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/).

Phenotype-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 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive					4		0.2003	-0.0115	0.0071	0.2373	0.0954	0.2003	QC'd by "NCI"
Inactive					4		0.1113	-0.0391	0.0898	4.0E-4	-0.0389	0.1113	QC'd by "NCI"
Inactive					4		-0.0973	0.0277	-0.0084	-0.0098	0.0055	-0.0973	QC'd by "NCI"
Inactive					4		-0.1827	-0.0289	-0.0224	-0.1537	-0.0181	-0.1827	QC'd by "SigmaAldrich"
Inactive					4		0.5452	-0.0335	0.0032	-0.0137	0.0163	0.5452	QC'd by "NCI"
Inactive					4		-0.0513	0.011	-0.0106	-0.0503	-0.0065	-0.0513	QC'd by "NCI"
Inactive					4		-0.0252	-0.1196	-0.0502	-0.0565	0.0376	-0.0252	QC'd by "NCI"
Inactive					4		0.1045	0.0373	-0.0159	0.0394	0.0021	0.1045	QC'd by "NCI"
Inactive					4		-0.2422	0.0063	-0.0071	-0.0119	-0.0133	-0.2422	QC'd by "NCI"
Inactive	4.5045	0.9867	3	0	4	0 0 0 0 0	3.134	0.1552	0.1358	0.1986	0.605	3.134	QC'd by "Labotest"
Inactive					4		-0.009	0.0185	0.0393	0.231	0.0436	-0.009	QC'd by "NCI"
Inactive					4		0.0751	0.0271	0.2262	0.1755	0.0174	0.0751	QC'd by "NCI"
Inactive					4		0.0132	-0.0598	-0.035	0.0943	0.0723	0.0132	QC'd by "NCI"
Inactive					4		9.0E-4	-0.0911	-0.0574	0.1593	0.1709	9.0E-4	QC'd by "NCI"
Inactive					4		0.6834	-0.1194	-0.0028	0.372	0.1986	0.6834	QC'd by "NCI"
Inactive					4		0.1104	-0.0829	0.0618	0.1623	0.023	0.1104	QC'd by "NCI"
Inactive					4		0.5456	-0.0786	-0.0186	-0.0058	-0.0023	0.5456	QC'd by "NCI"
Inactive					4		-0.1424	-0.0976	-0.1002	0.027	-0.1146	-0.1424	QC'd by "Chembridge"
Inactive					4		0.0252	-0.0593	-0.0824	0.1291	0.0499	0.0252	QC'd by "NCI"
Inactive					4		0.0384	-0.2038	-0.1551	-0.007	-0.0192	0.0384	QC'd by "NCI"

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

来源：Burnham Center for Chemical Genomics 靶标：N/A

External ID: SBCCG-A1016-RevErbaLBD-Primary-Assay

Protocol: This assay is to identify modulators of Rev-erb alpha protein binding to DNA

A. Materials:
REV-alpha_beta purified protein = Rastinejad lab
FITC-DNA = Rastinejad lab
Tris = Biorad (cat #161-0719)
DTT = Akron Biotechnology (cat #AK2948-0005)
5M NaCl = Sigma-Aldrich (cat #56546-1L)
Glycerol 99.5% = Acros (cat #327255000)
Tween 20 = Sigma-Aldrich (cat #P1379)
Corning high base black plates = Corning (cat #3724)
Molecular grade water = Cellgro (cat #46-000-CM)

B. Plate Map:
Negative (low) control in columns 1 and 2 is 6nM DNA and 35nM Protein, DMSO
Positive (high) control in columns 3 and 4, Protein at 750nM and 6nM DNA, DMSO
Test compound in columns 5 - 48, Protein at 35nM + 6nM DNA + test compound

C. Procedures:
Step#Description
1#Prepare 2X Rev-erb alpha protein stock and 2X DNA stock
2#Using LabCyte Echo, transfer xnL from a 2 mM Echo qualified plate containing test compounds into assay plate Col. 5 - 48. Add same volume of DMSO in col 1-4.
3#Spin plates at 1000 rpm for 1 minute in centrifuge.
4#Using the bioraptr, add 3 uL/well of (35nM protein control) to columns 1 and 2 and test compound wells.
5#Using the bioraptr, add 3 uL/well of Mix 2 (750nM protein) to col. 3-4 for the positive control
6#Using the bioraptr, add 3uL/well of Mix 3 (DNA) to col. 1-48.
7#Spin plates at 1000 rpm for 1 minute in centrifuge.
8#Incubate plates in the dark at room temperature for 90 minutes.
9#Set up Perkin Elmer EnVision as described in section Instrument setting.
10#Read plates on EnVision using FP Dual enhanced mirror, FP 480 excitation filter, FP-P-pol 535 and FP-S-pol 535 emissin filters

Comment: Actives were selected based on, % response = 45% or greater

BatchID	%Activity_Corrected at 10 uM	Value at 10 uM	FRatio	Mean High	STD Deviation High	Mean Low	STD Deviation Low
MLS-0047618.P030	-3.49	3.6821	1.04	4.17	0.55	9.39	0.94
MLS-0047644.P030	5.01	4.1164	0.92	4.17	0.55	9.39	0.94
MLS-0047572.P030	-2.83	3.6969	1.04	4.17	0.55	9.39	0.94
MLS-0051226.P030	0.81	3.9451	0.97	4.17	0.55	9.39	0.94
MLS-0018734.P030	-4.41	3.6865	1.04	4.17	0.55	9.39	0.94
MLS-0099666.P028	1.27	3.9809	0.98	4.17	0.55	9.39	0.94
MLS-0021904.P031	-3.01	3.7812	1.01	4.17	0.55	9.39	0.94
MLS-0003494.P030	6.80	4.2136	0.88	4.17	0.55	9.39	0.94
MLS-0041706.P030	4.32	4.1571	0.93	4.17	0.55	9.39	0.94
MLS-0051069.P030	-3.40	3.7722	0.98	4.17	0.55	9.39	0.94
MLS-0008767.P030	-4.32	3.6982	1.10	4.17	0.55	9.39	0.94
MLS-0004317.P030	-5.10	3.6501	1.05	4.17	0.55	9.39	0.94
MLS-0024446.P030	1.54	3.976	1.00	4.17	0.55	9.39	0.94
MLS-0043221.P030	3.45	4.1364	0.94	4.17	0.55	9.39	0.94
MLS-0093353.P028	2.20	4.0861	0.93	4.17	0.55	9.39	0.94
MLS-0039240.P030	-3.25	3.8052	0.98	4.17	0.55	9.39	0.94
MLS-0009783.P025	0.25	3.893	0.94	4.17	0.55	9.39	0.94
MLS-0027652.P031	1.20	3.9291	0.96	4.17	0.55	9.39	0.94
MLS-0034571.P030	-0.40	3.8585	0.96	4.17	0.55	9.39	0.94
MLS-0001714.P030	3.94	4.0825	0.92	4.17	0.55	9.39	0.94

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: epac2-activator-v2

Protocol: Briefly, three uL of reagents (100 nM EPAC2, 250 nM RAP1B-BODIPY-GDP, 50 uM GDP) were dispensed into a 1536-well Greiner black solid-bottom medium binding assay plate. Controls and test compounds (23 nL) were transferred to the plate via a Kalypsys pin tool equipped with a 1536-pin array. The plates were centrifuged at 1,000 rpm for 15 seconds followed by 5 minute incubation at room temperature. The assay plates were read at 5 minute intervals for 30 minutes in the ViewLux plate reader using 480nm excitation and 540nm emission filters. The results were normalized to the agonist positive control of 6.5 mM cAMP.

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 activators are ranked higher than compounds that showed apparent inhibition.
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 also 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 0.120 uM	Activity at 0.611 uM	Activity at 3.058 uM	Activity at 15.29 uM	Activity at 75.76 uM	Activity at 149.6 uM	Compound QC
Inactive					4.9549	0.8563	-9.9979	-3.182	4	0 0 0 0 0 0	-8.823	-2.9167	-5.5515	-1.8183	-11.2482	-10.2408	-8.823	QC'd by Microsource
Inactive					1.5386	0.564	4	-4.8546	4	0 0 0 0 0 1	-7.5471	-0.6835	-9.0455	-3.7039	-1.1903	3.153	-7.5471	QC'd by Microsource
Inactive					4.9549	0.431	-21.0949	2.1993	4	0 0 0 0 0 0	-29.6624	-1.0839	-27.7771	-29.2982	-9.5254	-9.846	-29.6624	QC'd by Microsource
Inactive					4.9549	0.3341	-1.3603	-6.9124	4	0 0 0 0 0 1	-15.5699	-9.927	-2.5767	-5.8552	-8.5221	-2.3836	-15.5699	QC'd by Microsource
Inhibitor	0.8913	14.1351	Complete curve; partial efficacy; poor fit	-6.05	2.1211	0.6534	-22.6728	-8.5377	-1.4	0 0 0 0 0 0	-21.1521	-8.7814	-12.9514	-21.2535	-30.9774	-17.0722	-21.1521	QC'd by Microsource
Inactive					3.132	0.4725	0.5	-4.2284	4	0 0 0 0 0 0	-0.2612	-1.9763	-2.0592	-8.107	-2.1288	0.8201	-0.2612	QC'd by Microsource
Inactive					4.9549	0.4917	-10.967	-2.3149	4	0 0 0 0 0 0	-10.1405	-1.5124	-2.5506	-5.4129	-17.8892	-4.0897	-10.1405	QC'd by Microsource
Inactive					3.99	0.5924	-19.9348	0	4	0 0 0 0 0 0	-28.6957	-6.2302	5.7918	-15.0449	-23.6413	-7.309	-28.6957	QC'd by Microsource
Inactive					4.9549	0.4102	-6.1308	5	4	0 0 0 0 0 0	-4.355	0.8289	8.6021	-2.8349	-16.359	2.161	-4.355	QC'd by Microsource
Inactive					4.9549	0.369	-1.5	-14.3369	4	0 0 0 0 0 1	-9.3021	-12.7808	2.0015	-0.2528	-12.5875	4.4401	-9.3021	QC'd by Microsource
Inhibitor	0.7079	23.6221	Complete curve; partial efficacy; poor fit	-6.15	3.0654	0.6513	-24.5288	-0.9067	-1.4	0 0 0 0 0 1	-13.9864	-1.5889	-9.6741	-27.4469	-33.3677	-12.1786	-13.9864	QC'd by Microsource
Inactive									4		-22.4775	-11.6889	-11.6628	-13.5576	-20.9035	-8.6191	-22.4775	QC'd by Microsource
Inactive					0.8	0.7088	-25.4933	-11.6918	4	0 0 0 0 0 0	-24.5778	-16.5266	-8.0765	-17.2318	-20.0221	-22.1348	-24.5778	QC'd by Microsource
Inhibitor	0.1778	19.9985	Complete curve; partial efficacy; poor fit	-6.75	4.9549	0.6578	-21.9347	-1.9361	-1.4	0 0 0 0 0 0	-23.6561	-4.5301	-30.7789	-20.7284	-19.2667	-15.4849	-23.6561	QC'd by Microsource
Inactive					1	0.9184	-24.9585	-2.7331	4	0 0 0 0 0 1	-15.8401	-9.7776	-20.4013	-20.4952	-26.2154	-25.1202	-15.8401	QC'd by Microsource
Inactive									4		-16.8662	-15.0798	-16.9114	-17.163	-13.1564	-16.5558	-16.8662	QC'd by Microsource
Inactive									4		7.7575	3.3126	6.1383	6.2047	-2.0209	6.2212	7.7575	QC'd by Microsource
Inactive									4		3.7597	9.7909	7.0224	3.0975	-6.8965	12.3146	3.7597	QC'd by Microsource
Inactive					4.9549	0.6335	-4.9129	6	4	0 0 0 0 0 0	-8.8467	6.1191	5.3496	5.0731	-9.0941	2.984	-8.8467	QC'd by Microsource
Inactive					4.9549	0.7097	-7.2734	0	4	0 0 0 0 0 0	-5.915	1.1538	-1.0587	0.2688	-11.4778	-4.1213	-5.915	QC'd by Microsource

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: SPEC478MR

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (MEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent 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.

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/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.1242	0.2628	-0.1782	-0.4447	-0.2156	-0.1242	QC'd by "NCI"
Inactive	4	0.5282	0.2696	-0.353	-0.2319	-0.1761	0.5282	QC'd by "NCI"
Inactive	4	0.3699	0.109	-0.0036	0.2172	-0.005	0.3699	QC'd by "NCI"
Inactive	4	0.003	-0.1398	-0.2166	-0.0593	0.0341	0.003	QC'd by "SigmaAldrich"
Inactive	4	0.0037	-0.1884	0.1521	0.1817	0.1232	0.0037	QC'd by "NCI"
Inactive	4	0.4226	0.0606	-0.0267	-0.1598	-0.0375	0.4226	QC'd by "NCI"
Inactive	4	-0.1083	-0.0289	-0.054	-0.2945	-0.072	-0.1083	QC'd by "NCI"
Inactive	4	-0.0618	-0.0366	0.04	-0.2576	-0.1156	-0.0618	QC'd by "NCI"
Inactive	4	0.045	0.2884	-0.027	-0.166	-0.3074	0.045	QC'd by "NCI"
Inactive	4	-0.2251	-0.37	-0.4364	-0.0983	-0.1209	-0.2251	QC'd by "Labotest"
Inactive	4	-0.3242	0.2314	0.0134	-0.2318	-0.0596	-0.3242	QC'd by "NCI"
Inactive	4	-0.0161	0.0153	0.0339	0.0149	0.0696	-0.0161	QC'd by "NCI"
Inactive	4	-0.0083	0.0949	-0.2516	-0.1363	-0.3201	-0.0083	QC'd by "NCI"
Inactive	4	0.1281	-0.379	0.1136	0.0866	-0.0289	0.1281	QC'd by "NCI"
Inactive	4	-0.0989	-0.0902	-0.1041	-0.2289	-0.1987	-0.0989	QC'd by "NCI"
Inactive	4	0.0739	-0.011	0.0186	0.0243	0.0288	0.0739	QC'd by "NCI"
Inactive	4	-0.2028	0.0876	0.015	-0.0122	-0.012	-0.2028	QC'd by "NCI"
Inactive	4	-0.152	-0.0722	-0.0394	0.0826	0.0334	-0.152	QC'd by "Chembridge"
Inactive	4	-0.072	0.1489	-0.0081	0.015	-0.0036	-0.072	QC'd by "NCI"
Inactive	4	-0.1159	-0.1922	0.1195	0.1662	0.2987	-0.1159	QC'd by "NCI"

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: epac2-inhibitor-v2

Protocol: Briefly, three uL of reagents (100 nM EPAC2, 250 nM RAP1B-BODIPY-GDP, 50 uM GDP) were dispensed into a 1536-well Greiner black solid-bottom medium binding assay plate. Controls and test compounds (23 nL) were transferred to the plate via a Kalypsys pin tool equipped with a 1536-pin array. The plates were centrifuged at 1,000 rpm for 15 seconds followed by 5 minute incubation at room temperature. The assay plates were read at 5 minute intervals for 30 minutes in the ViewLux plate reader using 480nm excitation and 540nm emission filters. The results were normalized to the agonist positive control of 6.5 mM cAMP.

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 0.00850 uM	Activity at 0.018 uM	Activity at 0.090 uM	Activity at 0.151 uM	Activity at 0.235 uM	Activity at 0.457 uM	Activity at 0.814 uM	Activity at 1.171 uM	Activity at 2.284 uM	Activity at 4.113 uM	Activity at 5.853 uM	Activity at 11.42 uM	Activity at 20.49 uM	Activity at 29.59 uM	Activity at 56.64 uM	Activity at 111.7 uM	Activity at 238.8 uM	Compound QC
Inactive					3.6272	0.8626	-16.9749	3	4	0 0 0 0 0 0	-11.3522		4.4122				-0.1869			3.8551			-9.0486			-22.4791	-11.3522		QC'd by SigmaAldrich
Inactive					1.21	0.9115	1	26.5	4	0 0 0 0 0 0	3.0879		22.5222				31.9661			22.8496			17.2717			6.5589	3.0879		QC'd by NCI
Inactive					0.3	0.7243	-12.8995	38	4	0 0 0 0 0 0	-10.7496	28.5168				21.9546			5.2096			6.0738			11.3009	-10.7496			QC'd by Prestwick Chemical; Inc.
Inactive					4.9549	0.8029	-15.6993	-1.5	4	0 0 0 0 0 0	-11.416		-1.5504				-1.249			-4.6581			-0.4266			0.4639	-11.416		QC'd by BIOMOL
Inactive					4.9549	0.6678	-24.4602	3.4359	4	0 0 0 0 0 1	-5.4651		2.872				2.434			-38.4104			-25.2406			-9.2436	-5.4651		QC'd by BIOMOL
Inactive					2.4064	0.4215	1	17	4	0 0 0 0 0 0	5.8729		19.3202				14.8828			8.6332			24.907			11.2979	5.8729		QC'd by BIOMOL
Inactive					0.6	0.7078	-8.3138	14.5	4	0 0 0 0 0 0	-10.7777		11.8187				1.9932			1.9062			-11.5115			-0.0866	-10.7777		QC'd by BIOMOL
Inactive					3.99	0.916	12.5	29	4	0 0 0 0 0 0	11.3216		25.3511				10.2782			12.6928			12.0425			15.0596	11.3216		QC'd by BIOMOL
Inactive					4.9549	0.7598	-8.0307	2	4	0 0 0 0 0 0	-6.9632		-1.9133				5.8317			-9.609			-8.7246			-6.018	-6.9632		QC'd by SigmaAldrich
Inactive					0.7	0.6402	-18.8089	-2.3735	4	0 0 0 0 0 0	-14.8407			-3.9662			-6.7181			-0.3112			-9.968			-9.2615	-14.8407		QC'd by Microsource
Inactive					4.9549	0.9739	-11.7501	2	4	0 0 0 0 0 0	-11.6929		3.078				0.2437			2.2683			-12.7084			-10.568	-11.6929		QC'd by Microsource
Inactive					0.5	0.7605	-11.0605	6	4	0 0 0 0 0 0	-14.6337		3.6876				-3.5123			-6.8473			-7.5675			-5.2666	-14.6337		QC'd by BIOMOL
Inactive									4		-7.53	4.7778				-6.7829			-15.1322			-23.649			9.0847	-7.53			QC'd by Prestwick Chemical; Inc.
Inactive					4.9549	0.6409	-3.2949	14	4	0 0 0 0 0 1	12.9818		17.651				4.102			20.6219			2.497			-3.5791	12.9818		QC'd by BIOMOL
Inactive					1.8265	0.7407	-32.7287	-10.9373	4	0 0 0 0 0 0	-28.3802		-13.7631				-19.1044			-5.7811			-12.8137			-32.2739	-28.3802		QC'd by Tocris
Activator	39.8107	46.538	Single point of activity	-4.4	4.4495	0.7454	56.6458	10.1078	3	0 0 0 0 0 1	17.1415		13.5032				25.5832			14.464			6.9538			49.1102	17.1415		QC'd by SigmaAldrich
Inactive					4.9549	0.5359	-17.7206	3.5	4	0 0 0 0 0 0	-16.8505		-6.866				13.1002			-5.4009			12.3928			-11.0619	-16.8505		QC'd by SigmaAldrich
Inactive					4.9549	0.657	1.1082	10.5	4	0 0 0 0 0 1	10.7172		11.3518				5.1253			15.2488			-0.3265			2.2476	10.7172		QC'd by Prestwick Chemical; Inc.
Inactive					0.7	0.842	-14.4407	10.5	4	0 0 0 0 0 0	-8.7006				13.0238			6.2792			7.2892			3.5691			0.9878	-8.7006	QC'd by BIOMOL
Inactive					1.01	0.8718	2.4065	-26.9475	4	0 0 0 0 0 1	-20.1909		-25.9748				-30.373			-20.9376			-21.2882			-7.9946	-20.1909		QC'd by Prestwick Chemical; Inc.

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

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4513082

Protocol: N/A

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

Data Source: SARS-CoV-2 Screening Data

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

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

来源：824 靶标：N/A

External ID: SPEC478MB

Protocol: Tox21 Assay Protocol Summary:

5 uL of culture medium (MEM containing 10% FBS) per well was dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). After 23 nL compound or DMSO vehicle was transferred into assay plate by a pintool work station (Kalypsys, San Diego, CA), fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent 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.

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/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.148 uM-Replicate_1	Activity at 0.743 uM-Replicate_1	Activity at 3.722 uM-Replicate_1	Activity at 18.62 uM-Replicate_1	Activity at 91.34 uM-Replicate_1	Activity at 95.67 uM-Replicate_1	Compound QC-Replicate_1	Phenotype-Replicate_2	Fit_CurveClass-Replicate_2
Inactive	4	-0.1115	-0.1251	-0.0765	-0.0664	0.0949	-0.1115		QC'd by "SIGMA"
Inactive	4	-0.0069	-0.1085	0.0261	0.0208	-0.0462		-0.0069	QC'd by "SigmaAldrich"
Inactive	4	-0.172	-0.0309	-0.0124	-0.0718	-0.0262	-0.172		QC'd by "SIGMA"
Inactive	4	0.013	0.0073	-0.0173	0.0134	0.0024	0.013		QC'd by "SigmaAldrich"
Inactive	4	-0.052	-0.0612	-0.0736	-0.0496	-0.0413	-0.052		QC'd by "SigmaAldrich"
Inactive	4	-0.0569	-0.0165	0.1005	0.1139	-0.0959	-0.0569		QC'd by "SigmaAldrich"
Inactive	4	-0.0353	-0.0623	-0.0467	0.0096	0.0134	-0.0353		QC'd by "SIGMA"
Inactive	4	0.2282	0.0098	0.0152	0.0163	-0.0233	0.2282		QC'd by "Alfa Aesar"
Inactive	4	-0.1287	-0.0353	-0.0866	-0.012	-0.0014	-0.1287		QC'd by "SIGMA"
Inactive	4	-0.0565	-0.1141	-0.0255	-0.009	-0.0415	-0.0565		QC'd by "SIGMA"	Inactive	4
Inactive	4	-0.1244	-0.1158	-0.0769	-0.0272	-0.0887	-0.1244		QC'd by "SIGMA"
Inactive	4	-0.1459	-0.077	-0.0696	-0.0992	-0.1072	-0.1459		QC'd by "SIGMA"
Inactive	4	-0.0112	-0.1212	0.0729	-0.0657	-0.1082	-0.0112		QC'd by "SIGMA"
Inactive	4	-0.0758	-0.1319	-0.0931	-0.0564	-0.0431	-0.0758		QC'd by "SIGMA"
Inactive	4	-0.0061	-0.0301	-0.0049	-0.0052	-0.0205	-0.0061		QC'd by "SigmaAldrich"
Inactive	4	0.0663	0.002	0.1992	-0.0417	-0.0585	0.0663		QC'd by "SigmaAldrich"
Inactive	4	0.162	0.0128	-0.0595	-0.0493	-0.0503		0.162	QC'd by "Interchem"
Inactive	4	-0.0217	-0.0781	-0.0843	0.0081	0.004	-0.0217		QC'd by "SigmaAldrich"
Inactive	4	0	-0.0307	-1.0E-4	-0.0089	-0.0358		0	QC'd by "SigmaAldrich"
Inactive	4	-0.0299	0.0039	-0.0365	0.0192	-0.0786	-0.0299		QC'd by "SigmaAldrich"

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: AROV112

Protocol: Tox21 Assay Protocol Summary:

MCF-7 aro ERE cells were cultured in assay medium (Phenol red-free MEM containing 10% charcoal stripped FBS) two days prior to the assay. The cells were dispensed at 1,500 cells/4 uL/well into white wall/solid-bottom 1536-well plates using a Multidrop Combi (ThermoFisher Scientific, Waltham, MA) dispenser. After the assay plates were incubated at 37C and 5% CO2 for 5 h, 23 nL of compounds dissolved in DMSO, positive controls or DMSO only was transferred to the assay plate by a Pintool station (Kalypsys, San Diego, CA), followed by addition of 1 uL of Testosterone (0.5 nM, final concentration in the wells) using a Bioraptr Flying Reagent Dispenser (FRD) workstation (Beckman Coulter, Indianapolis, IN). The plates were incubated at 37C and 5% CO2 for 24 h. After the plates were incubated at 37C and 5% CO2 for 23.5 h, 1 uL of CellTiter-Fluor reagent (Promega, Madison, WI) of measuring cytotoxicity was added using a Bioraptr FRD workstation. The assay plates were incubated at 37C and 5% CO2 for additional 30 min and the fluorescence intensity was quantified by a ViewLux plate reader (PerkinElmer, Shelton, CT).

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 0.0005955401 uM-Replicate_1	Activity at 0.00123 uM-Replicate_1	Activity at 0.00275 uM-Replicate_1	Activity at 0.00613 uM-Replicate_1	Activity at 0.014 uM-Replicate_1	Activity at 0.031 uM-Replicate_1	Activity at 0.068 uM-Replicate_1	Activity at 0.153 uM-Replicate_1	Activity at 0.342 uM-Replicate_1	Activity at 0.763 uM-Replicate_1	Activity at 1.702 uM-Replicate_1	Activity at 3.794 uM-Replicate_1	Activity at 8.468 uM-Replicate_1	Activity at 32.48 uM-Replicate_1	Activity at 70.35 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	Fit_InfiniteActivity-Replicate_2
Inactive			0							4		13.0889	-1.6686	4.4787	18.6854	-0.4826	4.7953	-0.5942	8.0773	0.9247	8.9629	-2.1967	15.3457	15.1392	16.478	6.7221	13.0889	QC'd by NCI	Inactive			0
Cytotoxic	13.3332	36.7322	21	Complete curve; partial efficacy	-4.8751	4.9549	0.7923	-29.662	7.0702	-1.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-31.1438	1.4798	20.2598	5.0875	4.6012	4.7507	9.9862	-3.2026	4.4791	6.0258	-0.5303	11.1992	20.0934	6.1387	-29.52	-31.1438	QC'd by NCI	Cytotoxic	21.1317	103.3507	41	Partial curve; high efficacy	-4.6751	1.8617	0.9757	-102.1811
Inactive			0							4		0.4471	-2.8001	-1.7403	-1.1226	2.9801	2.1131	6.6652	10.2182	12.8079	5.8803	-0.2215	-10.6114	-1.0232	1.9319	12.7378	0.4471	QC'd by NCI	Inactive			0
Cytotoxic	29.8493	91.0371	20	Single point of activity	-4.5251	4.9549	0.971	-90.4084	0.6287	-3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-81.4986	0.1736	0.6935	-1.3312	-0.2061	12.2146	-4.4099	0.0668	-1.3756	-0.3616	-1.1166	1.2081	-0.2588	0.0225	-8.4892	-81.4986	QC'd by SigmaAldrich	Cytotoxic	29.8493	96.0574	40	Partial curve; high efficacy	-4.5251	4.095	0.9745	-98.4887
Cytotoxic	29.8493	43.2596	20	Partial curve; partial efficacy; poor fit	-4.5251	2.5884	0.654	-43.934	-0.6743	-2.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-33.5497	1.5131	5.8303	0.6388	-4.8948	5.5838	-6.034	-5.425	13.1937	1.2795	0.2248	-7.0642	-13.9432	-0.3387	-11.983	-33.5497	QC'd by NCI	Cytotoxic	23.7101	54.803	20	Partial curve; partial efficacy	-4.6251	3.0654	0.9118	-56.0531
Inactive			0			3.99	0.4633	12	-3.5459	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 1	-5.1224	-1.1431	-0.4077	-9.2962	-6.7439	-1.3041	-5.108	-0.428	-0.4852	1.6732	-2.7718	-12.1216	-1.7511	-0.5791	9.852	-5.1224	QC'd by NCI	Inactive			0
Inactive			0							4		8.2451	-2.3026	2.2765	7.3956	-4.6813	5.9223	8.4489	11.1538	6.8604	5.957	6.811	3.9931	-7.5923	-6.5063	13.2025	8.2451	QC'd by NCI	Inactive			0
Inactive			0							4		7.8779	-11.401	-0.6487	1.5836	2.3476	7.156	-6.7357	-11.4127	1.6491	-7.1693	-11.7901	-8.769	-6.8463	-0.0616	1.7709	7.8779	QC'd by NCI	Inactive			0			4.9549	0.5771	8
Cytotoxic	29.8493	57.8234	20	Single point of activity	-4.5251	4.9549	0.8931	-57.4781	0.3453	-3	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-51.2317	-1.1557	2.6188	-7.7075	-0.35	9.4862	0.123	0.6693	0.6672	-2.0531	-1.7983	-5.3419	10.315	0.1178	-7.6014	-51.2317	QC'd by NCI	Cytotoxic	26.6032	47.8861	20	Partial curve; partial efficacy	-4.5751	3.132	0.946	-50.222
Inactive			0							4		-2.2584	15.008	1.8981	-5.0235	7.2717	10.4795	10.6295	0.407	-2.5232	-2.4835	-0.7471	0.0879	-1.3303	-2.7628	10.6838	-2.2584	QC'd by Labotest	Inactive			0
Inactive			0			4.4495	0.4193	-2.2922	2.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-3.9246	-0.8801	-0.5381	2.6488	-0.0561	7.2775	3.773	5.2893	0.0919	2.1393	5.6234	-1.8779	-4.8269	-1.5303	1.2059	-3.9246	QC'd by NCI	Inactive			0			3.9295	0.6224	-26.8855
Inactive			0							4		4.8414	0.3935	2.1814	-15.5585	6.1583	-2.7506	-1.2968	2.408	-3.1984	-19.0275	10.6764	0.8569	14.6462	-2.9317	-22.0025	4.8414	QC'd by NCI	Inactive			0
Inactive			0							4		-3.117	-2.9332	-1.5419	0.4835	0.1637	-4.1579	-1.392	-1.1741	-1.0965	2.2022	-5.7018	2.5311	2.8257	-1.2786	-0.6983	-3.117	QC'd by NCI	Inactive			0
Cytotoxic	29.8493	70.7374	40	Partial curve; high efficacy	-4.5251	4.9549	0.9648	-74.0453	-3.3079	-2.1	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	-66.7044	-0.8515	-0.6476	-6.7568	0.3416	0.3381	1.3744	-2.6166	-7.5972	-0.9959	-6.0997	-2.5425	-6.0215	-8.4358	-12.6041	-66.7044	QC'd by NCI	Cytotoxic	29.8493	94.6662	40	Partial curve; high efficacy	-4.5251	4.9549	0.9892	-97.0028
Inactive			0			1.1	0.3383	7	-5.6974	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0 0	7.3431	-6.3907	-4.9726	-7.2974	8.7208	-13.9145	-5.2667	-5.7344	-12.4941	-5.5698	5.7353	1.1859	-7.2304	14.6353	1.8235	7.3431	QC'd by NCI	Inactive			0			0.9	0.5892	17
Inactive			0							4		5.7373	12.5288	-1.0974	-2.7938	8.2727	4.0907	-1.4167	8.9957	4.8051	7.5768	-1.3074	7.2357	3.0839	2.8829	3.9636	5.7373	QC'd by NCI	Inactive			0			3.1925	0.4553	-4.6844
Inactive			0							4		4.502	3.9295	-8.0465	-3.6232	9.4664	5.3729	1.1386	12.185	-3.6522	2.9811	14.4638	5.464	10.0604	7.6392	-5.0604	4.502	QC'd by NCI	Inactive			0
Inactive			0							4		-1.9982	-3.6344	-4.6559	-0.3788	-2.1166	-1.2585	-1.9881	0.0232	-0.9085	-1.1425	-5.0225	-1.2459	1.0659	-5.4568	-3.298	-1.9982	QC'd by Chembridge	Inconclusive	26.6032	28.3223	10	Partial curve; partial efficacy; poor fit	-4.5751	2.0937	0.8715	25.5
Inactive			0							4		-16.5603	-2.7441	0.319	2.3141	-0.1723	-19.4591	0.0669	-17.7681	-2.4009	-3.264	19.5003	-3.1373	1.9008	2.0054	1.7817	-16.5603	QC'd by NCI	Cytotoxic	33.4915	36.8152	20	Partial curve; partial efficacy; poor fit	-4.4751	4.9549	0.7907	-33.8152
Inactive			0							4		-9.1011	1.6736	0.3112	8.906	6.3484	10.2071	-6.9264	13.5429	-4.3957	17.1792	9.543	-14.1141	10.7621	-0.2142	-14.2769	-9.1011	QC'd by NCI	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：N/A

External ID: SPEC478CR

Protocol: Tox21 Assay Protocol Summary:

2,000 HepG2 cells in 5 uL of culture medium (MEM containing 10% FBS) per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). The assay plates were incubated overnight at 37 C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys , San Diego, CA). After the assay plates were incubated for 1 hr at 37 C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590 nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent 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.

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/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.034 uM-Replicate_1	Activity at 0.074 uM-Replicate_1	Activity at 0.148 uM-Replicate_1	Activity at 0.370 uM-Replicate_1	Activity at 0.743 uM-Replicate_1	Activity at 1.859 uM-Replicate_1	Activity at 3.722 uM-Replicate_1	Activity at 9.170 uM-Replicate_1	Activity at 18.62 uM-Replicate_1	Activity at 45.97 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.7712	0.0593		0.0635		-0.0984		-0.218		-0.7712		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.2848	0.4595		0.1377		0.2399		0.4592		0.2848		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.1091	0.0872		0.002		-0.128		-0.0104		0.1091		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.3569	0.4436		0.3079		0.1492		0.3814		0.3569		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.4718	-0.2159		0.1141		-0.2538		-0.4782		-0.4718		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.7519	-0.0052		-0.0382		-0.3499		-0.5531		-0.7519		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.3026		-0.176		-0.2919		-0.2217		-0.1667		-0.3026	QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.0026		0.1034		0.0142		0.2037		0.2152		0.0026	QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.309	-0.5461		0.3903		-0.3625		-0.0293		-0.309		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.1015	-0.2398		0.0898		0.4103		0.3793		0.1015		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.0265		0.1918		0.1501		-0.0735		0.0724		-0.0265	QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.3519	-0.5417		0.137		0.2074		0.3787		0.3519		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.1114	0.0749		0.3208		0.356		0.4804		0.1114		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.4532	0.0227		-0.0204		-0.4367		-0.3391		-0.4532		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.4937	-0.7632		-0.0181		-0.4913		-0.1598		-0.4937		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.2868		-0.3361		-0.3349		-0.465		-0.3474		-0.2868	QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.3388	0.0391		0.1458		0.5618		0.0817		0.3388		QC'd by "Prestwick Chemical; Inc."
Inactive	4	0.5747	-0.5585		0.0242		0.3626		0.5735		0.5747		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.3048	-0.2054		-0.3202		-0.3697		-0.1434		-0.3048		QC'd by "Prestwick Chemical; Inc."
Inactive	4	-0.2721	0.2542		0.1392		-0.3556		-0.4304		-0.2721		QC'd by "Prestwick Chemical; Inc."

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: SPEC478CG

Protocol: Tox21 Assay Protocol Summary:

2,000 HepG2 cells in 5 uL of culture medium (MEM containing 10% FBS) per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (ThermoFisher Scientific, Waltham, MA). The assay plates were incubated overnight at 37 C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys , San Diego, CA). After the assay plates were incubated for 1 hr at 37 C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590 nm respectively.

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, apparent 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.

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/).

Phenotype-Replicate_1	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.148 uM-Replicate_1	Activity at 0.743 uM-Replicate_1	Activity at 3.722 uM-Replicate_1	Activity at 18.62 uM-Replicate_1	Activity at 91.34 uM-Replicate_1	Activity at 95.67 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.0029	-0.0082	-0.0026	0.1399	0.0699	-0.0029		QC'd by "SIGMA"
Inactive	4	-0.1009	0.004	-0.1385	-0.0552	0.0167	-0.1009		QC'd by "ChromaDex"
Inactive	4	-0.0027	0.0469	0.0106	-0.0323	-0.0264	-0.0027		QC'd by "SIGMA"
Inactive	4	0.068	0.0452	0.0093	0.1349	-0.0565	0.068		QC'd by "SigmaAldrich"
Inactive	4	-0.0102	0.0083	0.0497	-0.0368	-0.1188	-0.0102		QC'd by "Sensient"
Inactive	4	0.1611	0.0126	0.0217	-0.0656	0.1058	0.1611		QC'd by "Pfaltz-Bauer"
Inactive	4	0.0186	0.0082	0.0242	-0.1125	0.176	0.0186		QC'd by "SigmaAldrich"
Inactive	4	0.0141	-0.0188	-0.0303	0.0021	0.0984		0.0141	QC'd by "SigmaAldrich"
Inactive	4	-0.0696	0.0137	-0.0094	-0.0575	-0.0122	-0.0696		QC'd by "SigmaAldrich"
Inactive	4	-0.0879	-0.0067	0.1326	-0.0156	-0.0041	-0.0879		QC'd by "SigmaAldrich"
Inactive	4	0.0162	-0.0159	-0.0079	-0.0181	0.0871		0.0162	QC'd by "SigmaAldrich"
Inactive	4	0.0293	0.0807	-0.0391	-0.1788	-0.0916	0.0293		QC'd by "SIGMA"
Inactive	4	-0.0528	-0.0224	-0.0843	0.0049	-0.0082	-0.0528		QC'd by "SIGMA"
Inactive	4	0.1152	0.0524	0.1778	-0.0592	-0.0556	0.1152		QC'd by "SIGMA"
Inactive	4	-0.0324	0.0421	0.0143	0.0178	0.0302	-0.0324		QC'd by "SIGMA"
Inactive	4	-0.1527	-0.0095	-0.1287	-0.0855	-0.0912	-0.1527		QC'd by "SIGMA"
Inactive	4	0.156	0.0209	-0.0019	0.01	0.0066	0.156		QC'd by "SIGMA"
Inactive	4	0.0052	-0.0017	0.0141	-0.0719	6.0E-4	0.0052		QC'd by "SIGMA"
Inactive	4	-0.0288	-0.0779	-0.0066	-0.0587	-0.0039	-0.0288		QC'd by "SIGMA"
Inactive	4	-0.0014	-0.0847	0.0444	-0.017	-0.0041	-0.0014		QC'd by "SigmaAldrich"

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

来源：NCGC 靶标：peripheral myelin protein 22 [Rattus norvegicus]

External ID: cmt-p4-fluc-fda_regid

Protocol: S16 Schwann cell PMP22 intronic element firefly luciferase assay
The FLuc-expressing S16 cells were seeded in white solid 1536-well plates at between 500-750 cells/4uL in DMEM medium containing 10% FBS, w/o phenol red. After overnight incubation at 37 degree Celsius/5% C02, 23 nL of compounds or DMSO were delivered to each well using a pin tool, followed by 24h-incubation at 37 degree Celsius/5% C02. Then 4 uL ONE-Glo luminescent substrate mix (Promega) was added to each well. Luminescence was measured on a ViewLux plate reader (Perkin Elmer). The % activity was determined by normalizing to the average readings of PTC124 (a positive control) - treated cells relative to DMSO-treated cells (0% Activity). The concentration-effect curves were then classified based on curve quality (r2), response magnitude and degree of measured activity.

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 0.0001640000 uM	Activity at 0.0008220000 uM	Activity at 0.00164 uM	Activity at 0.00382 uM	Activity at 0.00822 uM	Activity at 0.019 uM	Activity at 0.041 uM	Activity at 0.095 uM	Activity at 0.206 uM	Activity at 0.477 uM	Activity at 1.030 uM	Activity at 2.387 uM	Activity at 5.336 uM	Activity at 25.70 uM	Activity at 57.50 uM	Compound QC
Inactive			0							4		7.7203			0.8659		-2.6316		26.4627		-3.533		5.7005		5.6162	-6.8909	7.7203	QC'd by "Chemical Block"
Inactive			0		-8.0922	3.5117	0.3502	-0.7805	8	4	0 0 0 0 0 0 0 0	3.214			7.7006		3.7655		-1.8745		-5.0914		7.2979		-5.6504	-1.1946	3.214	QC'd by "NIEHS"
Activator	0.5725	145.5428	0	Complete curve; high efficacy	-6.2422	1.2876	0.9301	135.9892	-9.5536	1.1	0 0 0 0 0 0 0 1	16.8036			-10.5414		3.5227		-23.5094		34.6481		76.9926		154.1828	115.5544	16.8036	QC'd by "Bionet"
Inactive			0		-6.9422	4.9549	0.8667	-7.5292	18	4	0 0 0 0 0 0 0 0	-3.3024			17.3064		14.5852		21.5063		-6.9554		-17.5244		-6.2651	-1.7153	-3.3024	QC'd by "Microsource"
Inactive			0		-6.4922	0.9	0.6139	2.5316	18.5	4	0 0 0 0 0 0 0 0	5.1639			16.2095		19.9726		15.5994		16.4813		-1.2237		12.171	0.9656	5.1639	QC'd by "SigmaAldrich"
Inhibitor	11.4239	77.2121	62	Complete curve; partial efficacy	-4.9422	4.9549	0.9484	-72.3767	4.8355	-1.2	0 0 0 0 0 0 0 0	-66.3403			3.8942		-8.8439		-0.4999		16.4526		8.3629		9.8573	-76.8381	-66.3403	QC'd by "BIOMOL"
Inactive			0		-7.9922	4.9549	0.7274	13	-6.9723	4	0 0 0 0 0 0 0 0	15.738			-7.0603		-1.3936		21.1897		4.477		10.397		15.2835	9.8639	15.738	QC'd by "BIOMOL"
Inactive			0		-4.3922	4.9549	0.6125	-10.6958	12.5	4	0 0 0 0 0 0 0 0	-8.9132			8.4403		6.1714		23.0296		6.1299		17.1447		11.5738	13.1002	-8.9132	QC'd by "Microsource"
Inactive			0							4		-4.4526			-4.0128		-7.7883		1.7483		-10.2179		-16.325		-24.6675	-1.5165	-4.4526	QC'd by "SigmaAldrich"
Inhibitor	16.1366	111.3566	10	Single point of activity	-4.7922	4.9549	0.9134	-102.985	8.3716	-3	0 0 0 0 0 0 0 1	-16.7703			7.2324		26.7976		-2.6004		-8.5001		9.3855		17.0307	-92.7972	-16.7703	QC'd by "BIOMOL"
Inhibitor	16.1366	81.6141	41	Partial curve; partial efficacy	-4.7922	1.6259	0.9436	-75.6141	6	-2.2	0 0 0 0 0 0 0 0	-70.2839			8.9295		16.981		-8.2447		4.5667		8.2089		-8.3819	-47.4244	-70.2839	QC'd by "Microsource"
Inactive			0		-5.5922	4.4495	0.4256	-9.8853	11.7196	4	0 0 0 0 0 0 0 0	-9.0711	12.7814	0.9511		5.706		13.558		6.6269		32.027		0.4458	-9.0711			QC'd by "BIOMOL"
Activator	0.0573	21.5926	0	Complete curve; partial efficacy; poor fit	-7.2422	4.9549	0.8322	21.5	-0.0926	1.4	0 0 0 0 0 0 0 1	-1.2243			1.1667		-1.3272		4.1342		30.1832		19.8191		21.7665	13.8201	-1.2243	QC'd by "BIOMOL"
Inhibitor	18.1056	52.2807	21	Partial curve; partial efficacy	-4.7422	3.6772	0.9826	-47.7807	4.5	-2.2	0 0 0 0 0 0 0 0	-49.9318			3.865		1.6464		10.7555		2.5515		4.5366		3.2482	-35.6751	-49.9318	QC'd by "BIOMOL"
Inhibitor	22.7936	73.3833	20	Partial curve; partial efficacy	-4.6422	1.8579	0.9044	-52.4095	20.9738	-2.2	0 0 0 0 0 0 0 0	-41.3281			31.8304		19.6212		31.1109		13.0203		8.6373		15.6851	-19.835	-41.3281	QC'd by "SigmaAldrich"
Activator	40.5334	44.5111	0	Single point of activity	-4.3922	4.9549	0.6438	48.5421	4.0309	3	1 0 0 0 0 0 0 0	45.2882			29.6664		8.604		8.8809		-7.1595		25.279		2.3296	6.1387	45.2882	QC'd by "SigmaAldrich"
Activator	40.5334	44.6334	0	Single point of activity	-4.3922	4.9549	0.7316	47.1161	2.4827	3	0 0 0 0 0 0 0 0	46.3026			7.4755		-0.758		19.2752		5.2093		10.4838		-1.8362	1.183	46.3026	QC'd by "BIOMOL"
Inactive			0							4		-0.5052			-7.6408		-15.7325		-0.3027		-1.2325		-21.3639		-9.9587	-7.7655	-0.5052	QC'd by "BIOMOL"
Inactive			0							4		-12.3719			-13.0834		-12.0648		-10.9788		-16.5816		-4.4563		2.3382	-18.163	-12.3719	QC'd by "NIEHS"
Inhibitor	28.6954	94.1886	40	Partial curve; high efficacy	-4.5422	3.99	0.9769	-86.6886	7.5	-2.1	0 0 0 0 0 0 0 0	-81.4072			5.6656		4.9766		14.4751		4.16		0.7612		14.9064	-28.9281	-81.4072	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：

External ID: HERG01

Protocol: NCGC Assay Protocol Summary:

HERG assay (FluxORTM thallium flux assay) was initially developed by Invitrogen/Molecular Probes, and then miniaturized into 1536-well plate in a homogeneous format by NCGC. This assay measures the activity of potassium channel using thallium dye (FluxOR) flux as surrogate measurement for potassium into the cells with a FDSS-7000 kinetic plate reader (Hamamatsu Corp., Hamamatsu City, Japan). The hERG ion channel is transduced into mammalian cells (U2OS) using a baculovirus (Bacmam) construct harboring the hERG K+ ion channel. So far we screened LOPAC1280 library (Sigma), the NTP collection of 1408 compounds, and the NCGC Pharmaceutical Collection (NPC), in which many well defined HERG blockers are present. The rank order potencies of many of these compounds are similar to that of other HERG assays (membrane potential, Rb+ flux, patch clamp, etc). This quick and homogeneous assay is also found to be sensitive, specific, and robust.

Using the FluxORTM thallium flux assay, the activity of potassium channel using thallium dye (FluxOR) flux as surrogate measurement for potassium into the cells was measured in the U2OS cell line transduced with hERG K+ ion channel using a baculovirus (Bacmam) using Opti-MEM medium (Invitrogen) containing 2% fetal calf serum (FCS, HyCone) following loading buffer addition, compound treatment for around 10 minutes and finally adding stimulation buffer. The assay was performed in black clear Kalypsys 1536-well plates. In the screen, Astemizole was used as positive controls. Library compounds were measured for their ability to cause hERG channel blockage in the cell line, as reflected by a decrease in fluorescence intensity, in a concentration-dependent manner. Data were normalized to the controls for basal activity (DMSO only) and 100% inhibition (5uM Astemizole). AC50 values were determined from concentration-response data modeled with the standard Hill equation.

qHTS protocol for hERG-U2OS cellular assay

[Step] [Parameter] [Value] [Description]

1. Day 1: Replace medium in 70-80% confluent T225 flask with 2.5 mL of hERG-BacMam virus plus 12.5 mL of phosphate buffered saline (PBS) (corresponding roughly to a multiplicity of infection ratio of 100 virus particles/cell)
2. Incubation: 4 hrs @ room Temperature in Dark
3. Reagent; Remove virus; wash once with 25 ml DPBS
4. Reagent; 35 ml culture medium
5. Incubation; 37oC overnight
6. Day2: Reagent; 3 uL; 2000 U2OS cells/well
7. Time; 4 hr; 37oC incubation
8. Loading buffer; 1 uL; 0.7X;
9. Incubation: 1hr @ RT in Dark.
10. Compounds; 23 nL; 0.59 nM to 92 uM
11. Controls; 23 nL; Astemizole 1.4 nM to 92 uM
12. Time; 10min; 37oC incubation
13. Read fluorescence Intensity on FDSS for 10 Sec with 1 sec interval
14. Reagent; 1 uL; stimulation buffer
15. Read fluorescence Intensity on FDSS for 2 min with 1 sec interval
16. Detection; Fluorescence Intensity; FDSS

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 0.0006116734 uM	Activity at 0.00133 uM	Activity at 0.00297 uM	Activity at 0.00673 uM	Activity at 0.015 uM	Activity at 0.033 uM	Activity at 0.075 uM	Activity at 0.167 uM	Activity at 0.369 uM	Activity at 0.836 uM	Activity at 1.842 uM	Activity at 4.179 uM	Activity at 9.216 uM	Activity at 20.61 uM	Activity at 46.08 uM	Activity at 92.17 uM	Compound QC
Inactive			0			4.095	0.5622	-0.5	-17.4055	4	1 0 0 0 0 0 1 0 0 0 0 0 0 0	4.0358	-8.1088		-16.5879		-0.7265	-5.6584	4.373	0.1327	-9.7032	0.3685	4.1527	-0.141	-3.5272	-0.9713	-9.3203	4.0358	QC'd by NIEHS/NTP
Activator	15.8489	52.3975	0	Single point of activity	-4.8	0.4	0.5108	48.9806	-3.4169	3	0 0 0 0 0 1 0 0 0 0 0 1 0 1 0	38.0621	2.0116	-8.9739	-7.0623	0	-7.0944	-39.2396	0	18.7338	25.7808	0	0	-59.5394	11.6237	48.2153	38.0621		QC'd by NIEHS
Inactive			0							4		-1.0832	-10.8974		1.0031		-11.058	-11.888	3.6568	0.9182	5.3174	0.029	-1.4893	2.1711	3.0788	-19.8367	-2.8584	-1.0832	QC'd by NIEHS/NTP
Inactive			0							4		2.4598	2.223		-1.6367		8.778	-0.1138	9.2269	3.4407	11.6742	-2.1465	11.8823	-1.8078	-2.083	3.7825	4.4909	2.4598	QC'd by NIEHS
Inactive			0			1.8579	0.4575	4.5	-21.0899	4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	12.886	-15.9083		0.1018		0.3771	-0.0246	7.9993	-3.797	13.0973	11.6372	8.3022	-2.6663	9.3202	-2.3421	-0.2854	12.886	QC'd by NIEHS/NTP
Inactive			0			4.9549	0.5492	-6.7707	1.5	4	0 0 0 0 0 0 0 0 0 0 1 0 0 1	1.3669	-1.0856		-0.7765		1.1242	1.7058	0.7901	-1.9869	6.0901	5.2659	3.2331	-7.9279	-28.3694	-1.3017	-10.2255	1.3669	QC'd by NIEHS/NTP
Inactive			0							4		-5.5826	-4.0359		-4.4476		-11.3473	-11.9097	-1.5507	-10.1535	-3.3626	1.3234	-0.4426	-13.9824	-5.2512	-18.0387	-15.3022	-5.5826	QC'd by NIEHS/NTP
Inhibitor	39.8107	51.9004	20	Partial curve; partial efficacy	-4.4	3.99	0.9828	-50.1381	1.7623	-2.2	0 0 0 0 0 0 0 0 0 0 0 0 0 0	-49.4594	3.1993		-0.0269		2.7134	-1.9807	5.2946	0.2133	-0.1387	-0.2625	2.4708	0.1777	2.5372	0.4925	-30.4729	-49.4594	QC'd by NIEHS/NTP
Inactive			0			2.3332	0.6977	-10.8456	1	4	0 0 0 0 0 0 1 0 0 0 0 1 0 1	-1.1266	-1.4611		1.2528		-0.0369	0.0295	5.5889	-3.0357	6.7506	4.5747	-1.4797	-0.1821	-9.6414	-1.4402	-9.8713	-1.1266	QC'd by NIEHS/NTP
Inactive			0							4		14.6008	0.5397		-1.6708		-0.413	0.9694	7.4259	-2.2585	5.0869	7.9351	-2.4752	-5.636	5.3996	1.849	-2.4871	14.6008	QC'd by NIEHS/NTP
Inactive			0			0.7	0.5791	-8.9231	4	4	0 0 0 0 0 0 1 0 0 0 0 0 0 1	2.8063	3.5153		5.1938		1.4116	6.3363	4.61	2.7429	12.4401	6.0481	-0.1411	0.3707	-1.4781	2.4968	-5.7693	2.8063	QC'd by NIEHS/NTP
Inactive			0							4		-17.8369	-10.5115		-2.5586		-8.8158	-26.0957	-0.4819	-9.7892	-2.0149	0.2733	2.7166	-17.2183	-0.4759	1.0932	-12.7028	-17.8369	QC'd by NIEHS/NTP
Inactive			0			4.9549	0.4427	-9.7222	-1.5	4	1 0 1 0 0 0 0 0 0 0 0 0 0 0	-13.1018	-5.5392		0.0068		7.7337	0.4588	4.0455	-12.3759	-6.5724	0.9218	1.9145	-11.3469	-7.6261	-8.5179	-8.6226	-13.1018	QC'd by NIEHS/NTP
Inactive			0			3.132	0.7434	-16.0784	1.5	4	0 0 0 0 0 0 0 0 0 0 0 0 0 1	3.9965	3.3921		-1.1556		1.9715	2.0177	3.8894	-2.609	2.8757	2.7238	4.1025	-3.5446	2.1635	-3.6983	-12.982	3.9965	QC'd by NIEHS/NTP
Inactive			0							4		7.5372	4.3881		-20.2011		5.5178	-1.3758	2.0045	-1.4401	4.9593	-2.1122	1.3726	-3.0011	-3.0677	1.1883	2.1817	7.5372	QC'd by NIEHS/NTP
Inactive			0							4		11.4525	0.2692		-0.1403		-0.3748	-11.7489	2.8347	-5.0546	16.8984	0.05	13.829	-3.6094	-0.5197	8.0326	-1.5476	11.4525	QC'd by NIEHS/NTP
Inactive			0							4		9.9936	1.7139		7.1691		6.3352	-0.3432	9.148	-5.8673	-1.5641	12.611	1.8237	8.2616	-0.6654	1.7363	2.6319	9.9936	QC'd by NIEHS/NTP
Inactive			0							4		10.234	0.5252		1.3877		-1.9626	-0.942	5.6494	-0.2769	11.7052	8.376	6.8657	-0.149	-0.1944	2.6788	-6.4192	10.234	QC'd by NIEHS/NTP
Activator	22.3872	33.8938	0	Complete curve; partial efficacy; poor fit	-4.65	2.2526	0.7151	33.9963	0.1025	1.4	0 0 0 0 0 0 0 0 0 0 0 0 0 0	25.5224	0.4272		-0.9219		-0.128	-2.1061	8.1765	-1.5863	-10.2265	12.1648	6.8628	-0.3193	-6.5155	17.6087	32.2689	25.5224	QC'd by NIEHS/NTP
Inactive			0							4		9.9848	5.5826		0.0396		-1.5504	-1.3004	3.295	3.9882	12.2742	8.0646	9.1192	2.03	1.2922	7.4225	-2.9974	9.9848	QC'd by NIEHS/NTP

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

来源：NCGC 靶标：DNA polymerase kappa [Homo sapiens]

External ID: PolK100

Protocol: Three microliters of reagents (buffer in column 3 and 4 as negative control and 10 nM Pol kappa in columns 1, 2, and 5-48) were dispensed into a 1536-well black solid-bottom plate. Compounds (23 nL) were transferred via Kalypsys pin tool equipped with 1536-pin array. The plates were then incubated for 15 min at room temperature, and 1 uL substrate (50 nM final concentration) were then added to start the reaction and kinetically read twice at 0 min and 10 min on the Viewlux reader

Comment: Compound Ranking:

1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. See data field "Curve Description". For this assay, 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	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.477 uM	Activity at 2.393 uM	Activity at 11.99 uM	Activity at 60.11 uM	Activity at 107.2 uM	Compound QC
Inactive	4	0 0 0 0 0	1.4694	-3.5669	-6.235	2.8586	1.8042	1.4694	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-4.2631	8.2218	8.0811	10.2927	-3.9947	-4.2631	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	6.0369	0.3398	-2.1048	-8.1695	-3.6822	6.0369	QC'd by "Chem Div"
Inactive	4		-2.0565	1.7294	-3.5894	-1.2575	-0.5402	-2.0565	QC'd by "Chem Div"
Inactive	4	0 0 0 0 1	2.3149	1.0048	4.6369	-1.9963	-3.3543	2.3149	QC'd by "Chem Div"
Inactive	4		7.2748	7.1515	6.1372	1.5197	5.2332	7.2748	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	1.006	-3.3873	-7.786	-9.3037	-9.1761	1.006	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-0.0368	-9.4458	-10.5155	-9.0065	-12.9141	-0.0368	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	2.6	-7.8084	-12.3007	-2.0954	-6.6887	2.6	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-11.4867	-18.9051	-17.4955	-19.0735	-9.6682	-11.4867	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-7.5605	-17.2173	-11.0038	-16.5656	-22.4025	-7.5605	QC'd by "Chem Div"
Inactive	4		-7.5451	-1.1939	-1.3084	-5.8268	-5.3206	-7.5451	QC'd by "Chem Div"
Inactive	4	0 0 0 0 1	-5.5852	-4.3753	-1.0046	-3.1641	-10.1524	-5.5852	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	1.1172	-6.0391	7.0118	9.0446	1.6533	1.1172	QC'd by "Chem Div"
Inactive	4		2.3359	1.2518	1.6626	-0.9325	-0.9194	2.3359	QC'd by "Chem Div"
Inactive	4	0 0 0 0	-19.5354	0.3984	-4.1147	2.1883	-19.5354		QC'd by "Chem Div"
Inactive	4		-5.6552	-4.6769	-1.9378	-0.5867	-3.224	-5.6552	QC'd by "Chem Div"
Inactive	4		-11.3738	-10.4148	-13.8912	-10.4252	-7.8961	-11.3738	QC'd by "Chem Div"
Inactive	4		-6.1571	-8.7102	-2.9113	-5.2229	-3.4369	-6.1571	QC'd by "Chem Div"
Inactive	4	0 0 0 0 1	-7.3803	-8.8177	-11.1654	-6.5301	-15.9483	-7.3803	QC'd by "Chem Div"

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

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303805

Protocol: N/A

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

Data Source: SARS-CoV-2 Screening Data

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

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

来源：824 靶标：N/A

External ID: SPEC167CB

Protocol: Tox21 Assay Protocol Summary:

2,000 HEK293 cells in 5 uL of culture medium containing 10% dialyzed FBS per well were dispensed into black wall/clear bottom 1536-well plates using a Multidrop Combi Dispenser (Thermo Scientific). The assay plates were incubated for 4-5 hr at 37C to allow cell attachment to the well bottom, followed by the transfer of 23 nL compound or DMSO vehicle by a pintool work station (Kalypsys, San Diego, CA). After the assay plates were incubated overnight at 37C and 5% CO2, fluorescence intensities in the assay plates were measured by an Envision (PerkinElmer, Shelton, CT) plate reader using three labels for measuring blue, green and red fluorescence at excitations 460, 535 and 590nm respectively.

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	Fit_CurveClass-Replicate_1	Max_Response-Replicate_1	Activity at 0.00765 uM-Replicate_1	Activity at 0.034 uM-Replicate_1	Activity at 0.148 uM-Replicate_1	Activity at 0.199 uM-Replicate_1	Activity at 0.743 uM-Replicate_1	Activity at 3.722 uM-Replicate_1	Activity at 18.62 uM-Replicate_1	Activity at 91.34 uM-Replicate_1	Activity at 95.67 uM-Replicate_1	Compound QC-Replicate_1
Inactive	4	-0.0993			-0.0315		-0.0456	-0.0314	-0.0445		-0.0993	QC'd by "SIGMA"
Inactive	4	-0.0413			-0.33		0.9732	-0.1408	-0.2626	-0.0413		QC'd by "SIGMA"
Inactive	4	3.0E-4			-0.0951		-0.0908	-0.0608	-0.0102	3.0E-4		QC'd by "SIGMA"
Inactive	4	0.0036			2.0E-4		-0.1154	-0.1852	-0.0258		0.0036	QC'd by "SIGMA"
Inactive	4	-0.0841			0.0292		0.0072	-0.0606	-0.0747	-0.0841		QC'd by "SIGMA"
Inactive	4	-0.0562			-0.0219		0.0027	-0.0792	-0.1435		-0.0562	QC'd by "SIGMA"
Inactive	4	-0.0228			-0.2225		-0.1723	8.0E-4	-0.2899		-0.0228	QC'd by "SIGMA"
Inactive	4	-0.1091			0.0012		-0.0968	-0.007	-0.2223		-0.1091	QC'd by "SIGMA"
Inactive	4	-0.0389			0.0704		0.0162	-0.0035	-0.0387	-0.0389		QC'd by "SIGMA"
Inactive	4	0.0777			-0.1888		-0.0421	-0.0179	-0.1307		0.0777	QC'd by "SIGMA"
Inactive	4	-0.1076			-0.1771		-0.0039	-0.0416	0.0041	-0.1076		QC'd by "SIGMA"
Inactive	4	-0.0441	-0.0534	0.0039		-0.0433	-0.1015	-0.0441				QC'd by "TCI"
Inactive	4	-0.4225			0.1847		0.0082	-0.0822	-0.0703		-0.4225	QC'd by "SIGMA"
Inactive	4	0.063			0.0914		-0.0042	0.0899	-0.0443	0.063		QC'd by "SIGMA"
Inactive	4	0.2137			0.1729		0.026	0.2331	0.1053		0.2137	QC'd by "SIGMA"
Inactive	4	-0.0274			-0.0192		0.1209	0.0409	0.0156		-0.0274	QC'd by "SIGMA"
Inactive	4	0.0634			-0.0148		0.072	0.0803	0.0856		0.0634	QC'd by "SIGMA"
Inactive	4	0.0335			-0.0499		0.1012	-0.0017	0.2631		0.0335	QC'd by "SIGMA"
Inactive	4	-0.0334			-0.0211		-0.0049	-0.0331	0.19	-0.0334		QC'd by "SIGMA"
Inactive	4	0.1592		0.0147		0.1191	0.1019	0.1268	0.1592			QC'd by "SIGMA"

522-40-7 靶点实验数据