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: CHEMBL1266185

Protocol: N/A

Comment: Journal: Nat Chem Biol
Year: 2007
Volume: 3
Issue: 5
First Page: 268
Last Page: 273
DOI: 10.1038/nchembio873

Standard Type	Standard Units	Activity Comment
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active

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

来源：NCGC 靶标：

External ID: SNCA-p-activity-luciferase

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

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

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

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

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

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

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

来源：824 靶标：

External ID: CYP273

Protocol: Tox21 Assay Protocol Summary:

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

Comment: Disclaimer:

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

Compound Ranking:

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

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

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

来源：ChEMBL 靶标：Delta-type opioid receptor

External ID: CHEMBL890207

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2007
Volume: 50
Issue: 15
First Page: 3596
Last Page: 3603
DOI: 10.1021/jm070393d

Target ChEMBL ID: CHEMBL236
ChEMBL Target Name: Delta opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	Ke				Not Determined
	Activity				Not Active

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL890208

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2007
Volume: 50
Issue: 15
First Page: 3596
Last Page: 3603
DOI: 10.1021/jm070393d

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	Ke				Not Determined
0.36	Ke	=	360	nM
	EC50				Not Determined
0.05	EC50	=	50	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL890209

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2007
Volume: 50
Issue: 15
First Page: 3596
Last Page: 3603
DOI: 10.1021/jm070393d

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Emax	=	100	%
Emax	=	108	%
Emax				Not Determined

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL2182836

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 22
First Page: 10302
Last Page: 10306
DOI: 10.1021/jm301258w

Standard Type	Standard Relation	Standard Value
Ratio Ki	>	30000
Ratio Ki	>	50000
Ratio Ki	>	20000

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

来源：ChEMBL 靶标：Mu-type opioid receptor

External ID: CHEMBL890206

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2007
Volume: 50
Issue: 15
First Page: 3596
Last Page: 3603
DOI: 10.1021/jm070393d

Target ChEMBL ID: CHEMBL233
ChEMBL Target Name: Mu opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	Ke				Not Determined
	Activity				Not Active

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL3363208

Protocol: N/A

Comment: Journal: ACS Med. Chem. Lett.
Year: 2014
Volume: 5
Issue: 8
First Page: 868
Last Page: 872
DOI: 10.1021/ml5000542

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Emax	=	100	%

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL3387856

Protocol: N/A

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

Journal: ACS Med. Chem. Lett.
Year: 2014
Volume: 5
Issue: 9
First Page: 1032
Last Page: 1036
DOI: 10.1021/ml500241n

Target ChEMBL ID: CHEMBL3614
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	Ki				Not Active

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

来源：ChEMBL 靶标：Delta-type opioid receptor

External ID: CHEMBL2182839

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 22
First Page: 10302
Last Page: 10306
DOI: 10.1021/jm301258w

Target ChEMBL ID: CHEMBL236
ChEMBL Target Name: Delta opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
3.713	Ki	=	3713	nM
1.315	Ki	=	1315	nM

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

来源：ChEMBL 靶标：Mu-type opioid receptor

External ID: CHEMBL2182840

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 22
First Page: 10302
Last Page: 10306
DOI: 10.1021/jm301258w

Target ChEMBL ID: CHEMBL233
ChEMBL Target Name: Mu opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.594	Ki	=	594	nM
0.325	Ki	=	325	nM

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

来源：NCGC 靶标：

External ID: 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：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL2182837

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 22
First Page: 10302
Last Page: 10306
DOI: 10.1021/jm301258w

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.0491	EC50	=	49.1	nM
0.0864	EC50	=	86.4	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL2182838

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 22
First Page: 10302
Last Page: 10306
DOI: 10.1021/jm301258w

Standard Type	Standard Relation	Standard Value
Ratio Ki	=	3817
Ratio Ki	=	1450
Ratio Ki	=	1106

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL3387862

Protocol: N/A

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

Journal: ACS Med. Chem. Lett.
Year: 2014
Volume: 5
Issue: 9
First Page: 1032
Last Page: 1036
DOI: 10.1021/ml500241n

Target ChEMBL ID: CHEMBL3614
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
0.2051	EC50	=	205.1	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL3387861

Protocol: N/A

Comment: Journal: ACS Med. Chem. Lett.
Year: 2014
Volume: 5
Issue: 9
First Page: 1032
Last Page: 1036
DOI: 10.1021/ml500241n

Target ChEMBL ID: CHEMBL3614
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Emax	=	202	%
Emax	=	108.9	%

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL4190749

Protocol: N/A

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

Journal: MedChemComm
Year: 2016
Volume: 7
Issue: 12
First Page: 2368
Last Page: 2380
DOI: 10.1039/C6MD00441E

Target ChEMBL ID: CHEMBL3952
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
1	Ki	>	1000	nM
0.132	Ki	=	132	nM
1	Ki	>	1000	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL2182841

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 22
First Page: 10302
Last Page: 10306
DOI: 10.1021/jm301258w

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Emax	=	100	%
Emax	=	93	%
Emax	=	9	%

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL2182842

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2012
Volume: 55
Issue: 22
First Page: 10302
Last Page: 10306
DOI: 10.1021/jm301258w

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.00813	Ki	=	8.13	nM
0.0126	Ki	=	12.6	nM

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

来源：ChEMBL 靶标：Mu-type opioid receptor

External ID: CHEMBL753965

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2004
Volume: 47
Issue: 6
First Page: 1400
Last Page: 1412
DOI: 10.1021/jm030311v

Target ChEMBL ID: CHEMBL270
ChEMBL Target Name: Mu opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.0061	Ki	=	6.1	nM
0.0015	Ki	=	1.5	nM
0.151	Ki	=	151	nM
1.97	Ki	=	1970	nM
0.062	Ki	=	62	nM

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

来源：ChEMBL 靶标：Mu-type opioid receptor

External ID: CHEMBL3363202

Protocol: N/A

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

Journal: ACS Med. Chem. Lett.
Year: 2014
Volume: 5
Issue: 8
First Page: 868
Last Page: 872
DOI: 10.1021/ml5000542

Target ChEMBL ID: CHEMBL2858
ChEMBL Target Name: Mu opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.652	Ki	=	652	nM
0.928	Ki	=	928	nM

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

来源：ChEMBL 靶标：Delta-type opioid receptor

External ID: CHEMBL3363203

Protocol: N/A

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

Journal: ACS Med. Chem. Lett.
Year: 2014
Volume: 5
Issue: 8
First Page: 868
Last Page: 872
DOI: 10.1021/ml5000542

Target ChEMBL ID: CHEMBL3222
ChEMBL Target Name: Delta opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
1	Ki	>	1000	nM
1	Ki	>	1000	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL3363204

Protocol: N/A

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

Journal: ACS Med. Chem. Lett.
Year: 2014
Volume: 5
Issue: 8
First Page: 868
Last Page: 872
DOI: 10.1021/ml5000542

Target ChEMBL ID: CHEMBL3952
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.667	Ki	=	667	nM
1	Ki	>	1000	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL3270913

Protocol: N/A

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

Journal: Bioorg. Med. Chem.
Year: 2014
Volume: 22
Issue: 8
First Page: 2508
Last Page: 2516
DOI: 10.1016/j.bmc.2014.02.047

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.152	Ki	=	152	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL755310

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2001
Volume: 44
Issue: 6
First Page: 972
Last Page: 987
DOI: 10.1021/jm000427g

Target ChEMBL ID: CHEMBL3952
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Activity Comment
NS	Not Active

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL3270917

Protocol: N/A

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

Journal: Bioorg. Med. Chem.
Year: 2014
Volume: 22
Issue: 8
First Page: 2508
Last Page: 2516
DOI: 10.1016/j.bmc.2014.02.047

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
10	EC50	>	10000	nM

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

来源：ChEMBL 靶标：Delta-type opioid receptor

External ID: CHEMBL3270924

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2014
Volume: 22
Issue: 8
First Page: 2508
Last Page: 2516
DOI: 10.1016/j.bmc.2014.02.047

Target ChEMBL ID: CHEMBL236
ChEMBL Target Name: Delta opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Units	Activity Comment
Inhibition	%	Not Active
Inhibition	%	Not Active
Inhibition	%	Not Active

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: Ebola screen2_EMI141217_green

Protocol: This 1536-well plate assay was adapted from the original 6-wells assay with a modification that eliminated cell wash steps. HeLa cells were plated at 750 cells/well in 3 microl of assay medium (DMEM + 10% FBS) in 1536-well assay plates and incubated for 16 hours at 37 degrees C and 5% CO2. Compounds in the 1536-well drug source plates were added to the 1536-well assay plates in a volume of 23 nl/well via a NX-TR pintool station (WAKO Scientific Solutions, San Diego, CA). Following 1-hour incubation at 37 degrees C with 5% CO2, 1 microl/well of VLP solution was added to the assay plates using a BioRapTR FRD dispenser (the VLP solution was diluted in Opti-MEM to a final concentration of 1:16). Plates were then spinoculated by centrifugation at 1500 rpm at 4 degrees C for 45 minutes followed by incubation at 37 degrees C with 5% CO2 for 4.5 hours. The CCF2-AM beta-lactamase substrate was prepared at 6x concentration following the manufacturer's instruction which was added to assay plates at 1 microl/well. Following a 2-hour incubation at room temperature, dual fluorescence intensities (Ex1 = 405+/-20, Em1 = 460+/-20, and Ex2 = 405+/-20, Em2 = 530+/-20 nm) were measured in an EnVision plate reader (PerkinElmer, Boston, MA). The ratio of fluorescence intensities (Em1/Em2) was calculated to represent the beta-lactamase activity that is proportional to the amount of VLP entry into the host cells.

Comment: The activity score was determined using both AC50, Efficacy and curve class. For a given compound j:
Activity is defined as the ability to inhibit viral entry.

If curve class = 4, activity score = 0 and outcome is set to 1. Compounds of this class have no significant activity points.
If efficacy is negative, activity score = 0 and outcome is set to 1. Compounds with negative efficacies, promote viral entry.

For all other curve classes:

Activity score(j) = [100*((max(Ac50)-Ac50(j))/(max(Ac50)-min(Ac50))) + 100*(1-(max(efficacy)-efficacy(j))/(max(efficacy)-min(efficacy))) ]/2

Compounds with Activity scores > 80% are deemed active, and the activity outcome is set to 2.

Refer to the following recent publication for more detail regarding active compounds:

Identification of 53 compounds that block Ebola virus-like particle entry via a repurposing screen of approved drugs

Jennifer Kouznetsova, Wei Sun, Carles Marti nez-Romero, Gregory Tawa, Paul Shinn, Catherine Z Chen,
Aaron Schimmer, Philip Sanderson, John C McKew, Wei Zheng and Adolfo Garci a-Sastre

Emerging Microbes and Infections (2014) 3, e84; doi:10.1038/emi.2014.88

NCGC sample number	Sample Name	Supplier	AC50 (uM)	Curve Class2	Efficacy	Channel
4	trans-Aconitic acid	Specs	0.631	4	-10.976	Green
10	NEROL	Microsource	12.5893	4	-28.228	Green
3	Phenol red	Labotest	0.7079	4	19.263	Green
4	Aminoquinuride dihydrochloride	Labotest	0.7079	4	18	Green
3	Pyridoxamine Dihydrochloride	Bosche	15.8489	4	-11.767	Green
7	Carzenide	Labotest	0.631	4	11.002	Green
9	Pridinol	Specs	10	2.2	36.664	Green
3	L-Leucine	Bosche	0.8913	4	14.333	Green
6	Fenticlor	Vitas	3.1623	4	-28.657	Green
6	CHLORPROTHIXENE HYDROCHLORIDE	Microsource	39.8107	-3	-98.319	Green
8	Benzbromarone	Labotest	1.7783	4	16.5	Green
8	Phosphonoacetic acid	SIGMA	1	4	-15.333	Green
17	Domperidone	Microsource	25.1189	2.3	125.472	Green
4	Pifexole	Bionet	0.631	4	-9.778	Green
15	WY-14643	SIGMA	3.9811	4	19.845	Green
14	OXAPROZIN	Microsource	39.8107	4	18.153	Green
6	Topotecan hydrochloride	Prestwick	31.6228	5	1429.488	Green
12	AZELAIC ACID	Microsource	10	4	17.221	Green
13	Amoxapine	Enzo	8.9125	2.3	94.86	Green
14	R-(+)-Atenolol	Vitas	10	4	-16.344	Green

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: Ebola screen2_EMI141217_ratio

Protocol: This 1536-well plate assay was adapted from the original 6-wells assay with a modification that eliminated cell wash steps. HeLa cells were plated at 750 cells/well in 3 microl of assay medium (DMEM + 10% FBS) in 1536-well assay plates and incubated for 16 hours at 37 degrees C and 5% CO2. Compounds in the 1536-well drug source plates were added to the 1536-well assay plates in a volume of 23 nl/well via a NX-TR pintool station (WAKO Scientific Solutions, San Diego, CA). Following 1-hour incubation at 37 degrees C with 5% CO2, 1 microl/well of VLP solution was added to the assay plates using a BioRapTR FRD dispenser (the VLP solution was diluted in Opti-MEM to a final concentration of 1:16). Plates were then spinoculated by centrifugation at 1500 rpm at 4 degrees C for 45 minutes followed by incubation at 37 degrees C with 5% CO2 for 4.5 hours. The CCF2-AM beta-lactamase substrate was prepared at 6x concentration following the manufacturer's instruction which was added to assay plates at 1 microl/well. Following a 2-hour incubation at room temperature, dual fluorescence intensities (Ex1 = 405+/-20, Em1 = 460+/-20, and Ex2 = 405+/-20, Em2 = 530+/-20 nm) were measured in an EnVision plate reader (PerkinElmer, Boston, MA). The ratio of fluorescence intensities (Em1/Em2) was calculated to represent the beta-lactamase activity that is proportional to the amount of VLP entry into the host cells.

Comment: The activity score was determined using both AC50, Efficacy and curve class. For a given compound j:
Activity is defined as the ability to inhibit viral entry.

If curve class = 4, activity score = 0 and outcome is set to 1. Compounds of this class have no significant activity points.
If efficacy is negative, activity score = 0 and outcome is set to 1. Compounds with negative efficacies, promote viral entry.

For all other curve classes:

Activity score(j) = [100*((max(Ac50)-Ac50(j))/(max(Ac50)-min(Ac50))) + 100*(1-(max(efficacy)-efficacy(j))/(max(efficacy)-min(efficacy))) ]/2

Compounds with Activity scores > 80% are deemed active, and the activity outcome is set to 2.

Refer to the following recent publication for more detail regarding active compounds:

Identification of 53 compounds that block Ebola virus-like particle entry via a repurposing screen of approved drugs

Jennifer Kouznetsova, Wei Sun, Carles Marti nez-Romero, Gregory Tawa, Paul Shinn, Catherine Z Chen,
Aaron Schimmer, Philip Sanderson, John C McKew, Wei Zheng and Adolfo Garci a-Sastre

Emerging Microbes and Infections (2014) 3, e84; doi:10.1038/emi.2014.88

NCGC sample number	Sample Name	Supplier	AC50 (uM)	Curve Class2	Efficacy	Channel
4	trans-Aconitic acid	Specs		4	0	ratio
10	NEROL	Microsource	0.631	4	-18.609	ratio
3	Phenol red	Labotest	8.9125	4	11.059	ratio
4	Aminoquinuride dihydrochloride	Labotest	19.9526	2.3	95.842	ratio
3	Pyridoxamine Dihydrochloride	Bosche	44.6684	4	-13.116	ratio
7	Carzenide	Labotest		4	0	ratio
9	Pridinol	Specs	28.1838	2.3	104.274	ratio
3	L-Leucine	Bosche	0.7943	4	-27.61	ratio
6	Fenticlor	Vitas	15.8489	2.4	59.259	ratio
6	CHLORPROTHIXENE HYDROCHLORIDE	Microsource	3.1623	1.3	70.654	ratio
8	Benzbromarone	Labotest	7.9433	4	19.539	ratio
8	Phosphonoacetic acid	SIGMA	7.9433	4	9.28	ratio
17	Domperidone	Microsource	25.1189	3	87.928	ratio
4	Pifexole	Bionet	3.5481	4	-20.543	ratio
15	WY-14643	SIGMA	3.9811	-3	-98.934	ratio
14	OXAPROZIN	Microsource	39.8107	4	16.681	ratio
6	Topotecan hydrochloride	Prestwick	7.9433	2.1	83.464	ratio
12	AZELAIC ACID	Microsource		4	0	ratio
13	Amoxapine	Enzo	10	2.1	101.678	ratio
14	R-(+)-Atenolol	Vitas		4	0	ratio

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: Ebola screen2_EMI141217_blue

Protocol: This 1536-well plate assay was adapted from the original 6-wells assay with a modification that eliminated cell wash steps. HeLa cells were plated at 750 cells/well in 3 microl of assay medium (DMEM + 10% FBS) in 1536-well assay plates and incubated for 16 hours at 37 degrees C and 5% CO2. Compounds in the 1536-well drug source plates were added to the 1536-well assay plates in a volume of 23 nl/well via a NX-TR pintool station (WAKO Scientific Solutions, San Diego, CA). Following 1-hour incubation at 37 degrees C with 5% CO2, 1 microl/well of VLP solution was added to the assay plates using a BioRapTR FRD dispenser (the VLP solution was diluted in Opti-MEM to a final concentration of 1:16). Plates were then spinoculated by centrifugation at 1500 rpm at 4 degrees C for 45 minutes followed by incubation at 37 degrees C with 5% CO2 for 4.5 hours. The CCF2-AM beta-lactamase substrate was prepared at 6x concentration following the manufacturer's instruction which was added to assay plates at 1 microl/well. Following a 2-hour incubation at room temperature, dual fluorescence intensities (Ex1 = 405+/-20, Em1 = 460+/-20, and Ex2 = 405+/-20, Em2 = 530+/-20 nm) were measured in an EnVision plate reader (PerkinElmer, Boston, MA). The ratio of fluorescence intensities (Em1/Em2) was calculated to represent the beta-lactamase activity that is proportional to the amount of VLP entry into the host cells.

Comment: The activity score was determined using both AC50, Efficacy and curve class. For a given compound j:
Activity is defined as the ability to inhibit viral entry.

If curve class = 4, activity score = 0 and outcome is set to 1. Compounds of this class have no significant activity points.
If efficacy is negative, activity score = 0 and outcome is set to 1. Compounds with negative efficacies, promote viral entry.

For all other curve classes:

Activity score(j) = [100*((max(Ac50)-Ac50(j))/(max(Ac50)-min(Ac50))) + 100*(1-(max(efficacy)-efficacy(j))/(max(efficacy)-min(efficacy))) ]/2

Compounds with Activity scores > 80% are deemed active, and the activity outcome is set to 2.

Refer to the following recent publication for more detail regarding active compounds:

Identification of 53 compounds that block Ebola virus-like particle entry via a repurposing screen of approved drugs

Jennifer Kouznetsova, Wei Sun, Carles Marti nez-Romero, Gregory Tawa, Paul Shinn, Catherine Z Chen,
Aaron Schimmer, Philip Sanderson, John C McKew, Wei Zheng and Adolfo Garci a-Sastre

Emerging Microbes and Infections (2014) 3, e84; doi:10.1038/emi.2014.88

NCGC sample number	Sample Name	Supplier	AC50 (uM)	Curve Class2	Efficacy	Channel
4	trans-Aconitic acid	Specs	10	4	-14.43	blue
10	NEROL	Microsource		4	0	blue
3	Phenol red	Labotest	39.8107	4	-13.607	blue
4	Aminoquinuride dihydrochloride	Labotest	22.3872	2.3	95.429	blue
3	Pyridoxamine Dihydrochloride	Bosche		4	0	blue
7	Carzenide	Labotest		4	0	blue
9	Pridinol	Specs	31.6228	3	98.957	blue
3	L-Leucine	Bosche	0.3981	-1.4	-35.007	blue
6	Fenticlor	Vitas	10	2.2	51.546	blue
6	CHLORPROTHIXENE HYDROCHLORIDE	Microsource	3.1623	1.3	90.071	blue
8	Benzbromarone	Labotest	11.2202	4	18.74	blue
8	Phosphonoacetic acid	SIGMA	7.9433	4	11.21	blue
17	Domperidone	Microsource	39.8107	3	90.852	blue
4	Pifexole	Bionet	3.5481	4	-15.204	blue
15	WY-14643	SIGMA	3.9811	-3	-135.758	blue
14	OXAPROZIN	Microsource	44.6684	4	8.931	blue
6	Topotecan hydrochloride	Prestwick	0.631	4	-18.88	blue
12	AZELAIC ACID	Microsource	1.122	4	-15.036	blue
13	Amoxapine	Enzo	14.1254	2.1	90.875	blue
14	R-(+)-Atenolol	Vitas		4	0	blue

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: Ebola screen2_EM141217_green

Protocol: This 1536-well plate assay was adapted from the original 6-wells assay with a modification that eliminated cell wash steps. HeLa cells were plated at 750 cells/well in 3 microl of assay medium (DMEM + 10% FBS) in 1536-well assay plates and incubated for 16 hours at 37 degrees C and 5% CO2. Compounds in the 1536-well drug source plates were added to the 1536-well assay plates in a volume of 23 nl/well via a NX-TR pintool station (WAKO Scientific Solutions, San Diego, CA). Following 1-hour incubation at 37 degrees C with 5% CO2, 1 microl/well of VLP solution was added to the assay plates using a BioRapTR FRD dispenser (the VLP solution was diluted in Opti-MEM to a final concentration of 1:16). Plates were then spinoculated by centrifugation at 1500 rpm at 4 degrees C for 45 minutes followed by incubation at 37 degrees C with 5% CO2 for 4.5 hours. The CCF2-AM beta-lactamase substrate was prepared at 6x concentration following the manufacturer's instruction which was added to assay plates at 1 microl/well. Following a 2-hour incubation at room temperature, dual fluorescence intensities (Ex1 = 405+/-20, Em1 = 460+/-20, and Ex2 = 405+/-20, Em2 = 530+/-20 nm) were measured in an EnVision plate reader (PerkinElmer, Boston, MA). The ratio of fluorescence intensities (Em1/Em2) was calculated to represent the beta-lactamase activity that is proportional to the amount of VLP entry into the host cells.

Comment: The activity score was determined using both AC50, Efficacy and curve class. For a given compound j:
Activity is defined as the ability to inhibit viral entry.

If curve class = 4, activity score = 0 and outcome is set to 1. Compounds of this class have no significant activity points.
If efficacy is negative, activity score = 0 and outcome is set to 1. Compounds with negative efficacies, promote viral entry.

For all other curve classes:

Activity score(j) = [100*((max(Ac50)-Ac50(j))/(max(Ac50)-min(Ac50))) + 100*(1-(max(efficacy)-efficacy(j))/(max(efficacy)-min(efficacy))) ]/2

Compounds with Activity scores > 70% are deemed active, and the activity outcome is set to 2.

Note that this scoring scheme only applies to the ratio of blue/green fluorescence intensities because it is this ratio that represents the activity of Bla inside cells. Separate uploads of blue and green data exist in this assay group but information on activity should not be derived from these.

Refer to the following recent publication for more detail regarding active compounds:

Identification of 53 compounds that block Ebola virus-like particle entry via a repurposing screen of approved drugs

Jennifer Kouznetsova, Wei Sun, Carles Marti nez-Romero, Gregory Tawa, Paul Shinn, Catherine Z Chen,
Aaron Schimmer, Philip Sanderson, John C McKew, Wei Zheng and Adolfo Garci a-Sastre

Emerging Microbes and Infections (2014) 3, e84; doi:10.1038/emi.2014.88

NCGC sample nbumber	Sample Name	Supplier	Ac50	Curve Class	Efficacy	Channel	Channel type	Conc0	Conc1	Conc2	Conc3	Data0	Data1	Data2	Data3
10	NEROL	Microsource	12.58925412	4	-28.228	green	used to calculate ratio	0.46	2.3	11.5	57.5	9.12709947	59.61618564	-3.7770449	-15.60632145
3	Phenol red	Labotest	0.707945784	4	19.263	green	used to calculate ratio	0.46	2.3	11.5	57.5	-9.38596602	8.82829368	5.79666094	9.22493965
4	Aminoquinuride dihydrochloride	Labotest	0.707945784	4	18	green	used to calculate ratio	0.46	2.3	11.5	57.5	3.46152388	22.80107615	16.02953942	0.72614656
3	Pyridoxamine Dihydrochloride	Bosche	15.84893192	4	-11.767	green	used to calculate ratio	0.46	2.3	11.5	57.5	3.28227617	10.93208897	3.29047462	-4.38930637
7	Carzenide	Labotest	0.630957345	4	11.002	green	used to calculate ratio	0.46	2.3	11.5	57.5	-14.81373825	-4.81206699	-6.89129672	-12.75493009
9	Pridinol	Specs	10	2.2	36.664	green	used to calculate ratio	0.46	2.3	11.5	57.5	1.79921729	3.46084888	22.29492103	37.40401694
4	Procodazole	Vitas	0.630957345	4	-21.162	green	used to calculate ratio	0.46	2.3	11.5	57.5	11.00151234	-9.70220883	4.56604819	-14.71822198
3	L-Leucine	Bosche	0.891250938	4	14.333	green	used to calculate ratio	0.23	1.15	5.75	28.7	-10.27727443	0.79795619	6.03325757	2.21607206
6	Fenticlor	Vitas	3.16227766	4	-28.657	green	used to calculate ratio	0.46	2.3	11.5	57.5	1.97467363	-4.86579376	-26.38121884	11.38643713
6	CHLORPROTHIXENE HYDROCHLORIDE	Microsource	39.81071706	5	-98.319	green	used to calculate ratio	0.46	2.3	11.5	57.5	8.22987311	3.44018885	32.34629485	-69.99258758
9	Cyclobenzaprine hydrochloride	Microsource	15.84893192	2.1	107.682	green	used to calculate ratio	0.46	2.3	11.5	57.5	-15.91101847	-4.21719172	25.32855113	82.99755874
8	Phosphonoacetic acid	SIGMA	1	4	-15.333	green	used to calculate ratio	0.46	2.3	11.5	57.5	7.40981797	-5.05293193	-1.67180124	-11.11044314
17	Domperidone	Microsource	25.11886432	2.1	125.472	green	used to calculate ratio	0.46	2.3	11.5	57.5	-10.68996778	-0.47000792	16.10558831	96.36730961
4	Pifexole	Bionet	0.630957345	4	-9.778	green	used to calculate ratio	0.46	2.3	11.5	57.5	-0.02107281	-10.25290078	-6.57120927	-2.6114683
15	WY-14643	SIGMA	3.981071706	4	19.845	green	used to calculate ratio	0.46	2.3	11.5	57.5	-1.53727228	-0.63321312	22.48910744	13.55929131
14	OXAPROZIN	Microsource	39.81071706	4	18.153	green	used to calculate ratio	0.46	2.3	11.5	57.5	5.2310655	0.41003145	-0.54383452	16.85882561
6	Topotecan hydrochloride	Prestwick	31.6227766	2.1	1429.488	green	used to calculate ratio	0.46	2.3	11.5	57.5	33.64911259	138.5512222	284.0102006	1141.705944
12	AZELAIC ACID	Microsource	10	4	17.221	green	used to calculate ratio	0.46	2.3	11.5	57.5	-7.26743084	-1.90015675	-1.26934304	6.54169513
13	Amoxapine	Enzo	8.912509381	2.1	94.86	green	used to calculate ratio	0.46	2.3	11.5	57.5	-4.77144338	0.04245823	66.65591761	93.16864781
14	R-(+)-Atenolol	Vitas	10	4	-16.344	green	used to calculate ratio	0.46	2.3	11.5	57.5	-9.75671331	-3.63184443	-17.25199222	-4.91153437

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

来源：ChEMBL 靶标：Delta-type opioid receptor

External ID: CHEMBL2390778

Protocol: N/A

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

Journal: Bioorg. Med. Chem.
Year: 2013
Volume: 21
Issue: 11
First Page: 3298
Last Page: 3309
DOI: 10.1016/j.bmc.2013.02.060

Target ChEMBL ID: CHEMBL236
ChEMBL Target Name: Delta opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.212	Ki	=	212	nM
0.479	Ki	=	479	nM
0.207	Ki	=	207	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL2390777

Protocol: N/A

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

Journal: Bioorg. Med. Chem.
Year: 2013
Volume: 21
Issue: 11
First Page: 3298
Last Page: 3309
DOI: 10.1016/j.bmc.2013.02.060

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
1.651	Ki	=	1651	nM
1.913	Ki	=	1913	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL969921

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2006
Volume: 69
Issue: 1
First Page: 107
Last Page: 112
DOI: 10.1021/np050398i

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Emax	=	100	%
Emax	=	108	%

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

来源：ChEMBL 靶标：Delta-type opioid receptor

External ID: CHEMBL754688

Protocol: N/A

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

Journal: J Med Chem
Year: 2001
Volume: 44
Issue: 6
First Page: 972
Last Page: 987
DOI: 10.1021/jm000427g

Target ChEMBL ID: CHEMBL236
ChEMBL Target Name: Delta opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
1.82	ED50	=	1820	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL969924

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2006
Volume: 69
Issue: 1
First Page: 107
Last Page: 112
DOI: 10.1021/np050398i

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Emax	=	100	%
Emax	=	120	%

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

来源：ChEMBL 靶标：Delta-type opioid receptor

External ID: CHEMBL752607

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2001
Volume: 44
Issue: 6
First Page: 972
Last Page: 987
DOI: 10.1021/jm000427g

Target ChEMBL ID: CHEMBL236
ChEMBL Target Name: Delta opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.195	Emax	=	195	nM

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

来源：ChEMBL 靶标：Mu-type opioid receptor

External ID: CHEMBL2390779

Protocol: N/A

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

Journal: Bioorg. Med. Chem.
Year: 2013
Volume: 21
Issue: 11
First Page: 3298
Last Page: 3309
DOI: 10.1016/j.bmc.2013.02.060

Target ChEMBL ID: CHEMBL233
ChEMBL Target Name: Mu opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.019	Ki	=	19	nM
0.084	Ki	=	84	nM
0.097	Ki	=	97	nM

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL900504

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2007
Volume: 17
Issue: 22
First Page: 6111
Last Page: 6115
DOI: 10.1016/j.bmcl.2007.09.050

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Emax	=	100	%

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

来源：846 靶标：N/A

External ID: 5mMGluc_INS1E_InsulinRelease_40mMGluc_SP

Protocol: N/A

Comment: N/A

Activity at 2 uM	Activity at 10 uM
1.05	1.35
-1.2	-2.5
0.6	-0.4
1.1	0
2.05	0.15
-1.2	-0.5
1.15	0.95
-0.4	-2
0.7	-1.2
-2.3	-2.4
0.5	0.9
1.9	1.9
-1.1	6.2
-0.9	-0.3
2.2	4.1
2.6	1.85
3	5.9
2.6	0.5
1	7.6
0.8	0.8

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

来源：824 靶标：

External ID: ERR985

Protocol: Tox21 Assay Protocol Summary:

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

Comment: Disclaimer:

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

Compound Ranking:

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

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

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

来源：824 靶标：

External ID: ERR504

Protocol: Assay Protocol Summary:

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

Comment: Disclaimer:

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

Compound Ranking:

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

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

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL900509

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2007
Volume: 17
Issue: 22
First Page: 6111
Last Page: 6115
DOI: 10.1016/j.bmcl.2007.09.050

Target ChEMBL ID: CHEMBL237
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Emax	=	100	%
Emax	=	118	%

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL700237

Protocol: N/A

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

Journal: Bioorg. Med. Chem. Lett.
Year: 1998
Volume: 8
Issue: 15
First Page: 2027
Last Page: 2032
DOI: 10.1016/s0960-894x(98)00349-7

Target ChEMBL ID: CHEMBL3614
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
10	IC50	>	10000	nM
10	IC50	>	10000	nM

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

来源：NCGC 靶标：N/A

External ID: ZIK159

Protocol: Assay Protocol Summary:

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

Comment: Compound Ranking:

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

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

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

来源：846 靶标：N/A

External ID: GSK3b_inh_pretreated_Viability_ATP_HCT116_SP

Protocol: N/A

Comment: N/A

Activity at 0.2 uM	Activity at 2 uM	Activity at 20 uM
-0.8	-5	26.1
-4.15	-1.1	-7.2
-2	-0.5	-15.6
-6.4	-13.6	-13.4
-1.7	1.4	52.2
15.4	40.1	70
6.5	3.4	40.5
3.15	-4.5	-4.75
4.1	-1.2	10.9
1.35	-1	38.85
-0.5	1.6	-14.3
-11.3	-10	39.1
7.07	14.8	30.37
-1.8	-1.5	7.5
19.1	-3.9	-10.9
13.9	0	-5.5
-11.8	7.7	7.7
-10.05	-4.15	-2.95
5.5	1.3	2.6
-0.2	-2.5	-8.8

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

来源：NCGC 靶标：N/A

External ID: ZIK097

Protocol: Assay Protocol Summary:

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

Comment: Compound Ranking:

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

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

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

来源：846 靶标：N/A

External ID: hNCI-H716_GLP1_Secretion_SP

Protocol: N/A

Comment: N/A

Activity at 2 uM	Activity at 10 uM
0.4	-0.1
2.1	1.1
0.3	1
-1.9	0.3
-2.4	2
1.6	3.4
-3.4	-1.5
0.5	1.4
1.3	8.5
1.1	3.3
-0.5	-0.7
2.3	2.6
2.8	0.1
2.2	6
0.8	3.1
2.6	-0.1
-21	-21
0.4	-1.1
1	0.5
0	1.9

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

来源：ChEMBL 靶标：Kappa-type opioid receptor

External ID: CHEMBL4038717

Protocol: N/A

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

Journal: Bioorg Med Chem
Year: 2017
Volume: 25
Issue: 8
First Page: 2406
Last Page: 2422
DOI: 10.1016/j.bmc.2017.02.064

Target ChEMBL ID: CHEMBL3614
ChEMBL Target Name: Kappa opioid receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
0.0299	Ki	=	29.9	nM

96744-75-1 靶点实验数据