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: SERCaMPGLuc-p1-antagonist

Protocol: PROTOCOL TABLES
SEQUENCE No. (1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Reagent; 5 uL; 1000 SH-SY5Y cells per wells
2; Time; 5 hour; 37C, 5% CO2
3; Compound; 23 nL; Control inhibitor / compound library
4; Time; 16 hour; 37C, 5% CO2
5; Reagent; 100 nM; Thapsigargin
6; Time; 4 hour; 37C, 5% CO2
7; Reagent; 1 uL; 0.5x coelenterazine
8; Detection; Luminescence; ViewLux imaging system

NOTES (numbers refer to sequence above)
1; SH-SY5Y human neuroblastoma cells stably expressing GLuc-SERCaMP (SH-SY5Y-GLuc-ASARTDL) cells were seeded in 1,536 well white tissue culture treated plates (Corning, Cat# 7464) in DMEM-high glucose-sodium pyruvate (ThermoFisher Scientific, Cat #10569) supplemented with 10% bovine growth serum (Hyclone), 10 U/ml penicillin (Gibco), 10 ug/ml streptomycin (Gibco), and 20 mM HEPES.
2; Assay plates were incubated for 5 hour at 37C in a humidified incubator containing 5% CO2.
3; qHTS libraries (23 nl, final concentrations of 1.53 uM, 7.67 uM, 38.3 uM) or controls (neutral control: DMSO, positive control: dantrolene) were added using a Kalypsis pin-tool Robotic System equipped with 1536 pinheads.
4; Cells were then incubated for 16 hours at 37C, 5% CO2.
5; Thapsigargin was added at 100 nM to deplete ER calcium stores.
6; Cells were incubated for 4 hour (37oC, 5% CO2)
7; Gaussia luciferase in the medium was measured by adding 1 ul of 0.5x coelenterazine (final concentration 0.07x) prepared in Gaussia Luciferase Glow Assay Buffer (Pierce), without addition of the Cell Lysis Buffer Reagent.
8; Luminescence was measured using a ViewLux high-432 throughput CCD imaging system (Perkin Elmer) equipped with clear filters. Compounds exhibiting inhibitory activity (defined as curve class -1.1, -1.2, -1.3, -1.4, -2.1, -2.2, -2.3, -2.4, -3) were identified by normalizing plate-wise to corresponding intra-plate controls (neutral control = Tg only; positive control (100% inhibition) = DMSO vehicle) with percent activity derived using in-house software (https://tripod.nih.gov/curvefit). The same controls were also used for the calculation of the Z' factor, a measure of assay quality control, as previously described (Zhang et al., 1999). For the initial validation of activity in the SERCaMP assays, hits from the primary screen were assayed again at 11-concentrations (1.3 nM - 76.6 uM). SH-SY5Y-GLuc-SERCaMP cells were assayed for ER Ca2+ depletion as outlined above.

Reference:
1. Zhang, J.H., Chung, T.D., and Oldenburg, K.R. (1999). A Simple Statistical Parameter for Use in Evaluation and Validation of High Throughput Screening Assays. J Biomol Screen 4, 67-73.

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	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006524306 uM	Activity at 0.00193 uM	Activity at 0.00584 uM	Activity at 0.018 uM	Activity at 0.052 uM	Activity at 0.156 uM	Activity at 0.478 uM	Activity at 0.883 uM	Activity at 1.507 uM	Activity at 3.884 uM	Activity at 7.354 uM	Activity at 12.96 uM	Activity at 21.63 uM	Activity at 38.41 uM	Activity at 76.33 uM	Compound QC
Inhibitor	1	104.9664	88	Complete curve; high efficacy	-6	3.5117	0.6658	-104.9664	0	-1.1	0 0 0	-97.13									-85.6484		-112.8671			-97.13		QC'd by Tocris
Inhibitor	0.3162	59.3278	88	Complete curve; high efficacy	-6.5	0.8	1	-84.7193	-25.3915	-1.1	0 0 0	-83.9327										-75.7429		-81.922			-83.9327	QC'd by BIOMOL
Inhibitor	3.1623	20.4987	85	Complete curve; high efficacy	-5.5	4.9549	0.4756	-107.8212	-87.3224	-1.1	0 0 0	-101.1849										-96.9354		-114.4343			-101.1849	QC'd by SIGMA
Inhibitor	0.7492	66.1511	66	Complete curve; partial efficacy	-6.1254	1	0.8229	-74.6135	-8.4624	-1.2	0 0 0 0 0 0 0 0 0 0 0	-67.099	-7.8787	-22.7216	-1.4525	-29.6562	-23.5194	-8.332	-25.0891		-62.4832	-68.6466		-63.9027		-67.099		QC'd by Microsource
Inhibitor	1	21.6845	66	Complete curve; partial efficacy	-6	4.9549	0.9699	-77.7873	-56.1028	-1.2	0 0 0	-76.43								-65.0857			-78.9894		-76.43			QC'd by BIOMOL
Inhibitor	1.122	59.6758	65	Complete curve; partial efficacy	-5.95	1.21	0.9999	-66.8495	-7.1736	-1.2	0 0 0	-66.096									-42.6313		-61.4055			-66.096		QC'd by Vitas
Inhibitor	1.9953	34.0263	64	Complete curve; partial efficacy	-5.7	4.9549	0.9891	-73.9118	-39.8855	-1.2	0 0 0	-72.1972									-47.1162		-75.3813			-72.1972		QC'd by SigmaAldrich
Inhibitor	12.5893	37.2665	62	Complete curve; partial efficacy	-4.9	1	1	-78.1117	-40.8452	-1.2	0 0 0	-68.8431									-44.9463		-54.9089			-68.8431		QC'd by Tocris
Inhibitor	14.1254	32.4297	62	Complete curve; partial efficacy	-4.85	1.2216	0.9999	-88.7022	-56.2725	-1.2	0 0 0	-81.3177									-58.1227		-66.7029			-81.3177		QC'd by Enzo
Inhibitor	10	29.8983	62	Complete curve; partial efficacy	-5	3.2975	0.9999	-76.1051	-46.2067	-1.2	0 0 0	-75.9694									-46.234		-54.866			-75.9694		QC'd by Microsource
Inhibitor	11.2202	26.8497	61	Complete curve; partial efficacy	-4.95	4.095	0.9996	-65.1082	-38.2585	-1.2	0 0 0	-65.0072									-38.2023		-43.2866			-65.0072		QC'd by SigmaAldrich
Inhibitor	25.1189	45.7844	61	Complete curve; partial efficacy	-4.6	1.5386	1	-101.459	-55.6745	-1.2	0 0 0	-85.8367									-56.2934		-62.0903			-85.8367		QC'd by SigmaAldrich
Inhibitor	31.6228	32.298	60	Complete curve; partial efficacy	-4.5	2.1876	0.9999	-141.8428	-109.5448	-1.2	0 0 0	-129.0357									-109.6207		-111.066			-129.0357		QC'd by Microsource
Inhibitor	31.6228	35.9772	60	Complete curve; partial efficacy	-4.5	1.1	0.9999	-99.0432	-63.0659	-1.2	0 0 0	-82.9526									-64.2216		-69.1965			-82.9526		QC'd by Microsource
Inhibitor	35.4813	37.6242	60	Complete curve; partial efficacy	-4.45	4.9549	0.9762	-81.2779	-43.6537	-1.2	0 0 0	-66.0936									-45.7944		-41.8015			-66.0936		QC'd by Tocris
Inhibitor	35.4813	50.1885	60	Complete curve; partial efficacy	-4.45	4.4495	0.9982	-87.6877	-37.4992	-1.2	0 0 0	-66.8089									-38.2236		-36.8414			-66.8089		QC'd by Pharmacopeia
Inhibitor	35.4813	47.3405	60	Complete curve; partial efficacy	-4.45	4.9549	0.9906	-107.1544	-59.8139	-1.2	0 0 0	-87.9757									-61.3159		-58.1701			-87.9757		QC'd by Prestwick Chemical; Inc.
Inhibitor	5.9508	124.6251	45	Partial curve; high efficacy	-5.2254	2.7202	0.864	-126.7319	-2.1068	-2.1	0 0 0 0 0 0 0 0 0 0 1	0	0	0	-13.748	-1.3723	-25.9483	-11.2825	26.6518		8.4521	-36.83		-113.8031		0		QC'd by ChemAxon
Inhibitor	11.8734	89.5441	42	Partial curve; partial efficacy	-4.9254	1.2475	0.9863	-91.1278	-1.5837	-2.2	0 0 0 0 0 1 0 0 0 0 0	-74.7046	0	0	0	-4.6868	-8.0974	-38.1516	1.1319		-8.2196	-21.8072		-47.3218		-74.7046		QC'd by Cayman
Inhibitor	25.1189	267.3838	41	Partial curve; partial efficacy	-4.6	4.9549	0.8835	-100.7065	166.6773	-2.2	0 0 0	-71.9482									116.4983		215.4265			-71.9482		QC'd by Tocris

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: CHEMBL3791558

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2016
Volume: 26
Issue: 7
First Page: 1772
Last Page: 1775
DOI: 10.1016/j.bmcl.2016.02.044

Standard Type	Standard Relation	Standard Value
Ratio CC50/IC50	>	12
Ratio CC50/IC50	=	0.79
Ratio CC50/IC50	=	1.48

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3791556

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: 2016
Volume: 26
Issue: 7
First Page: 1772
Last Page: 1775
DOI: 10.1016/j.bmcl.2016.02.044

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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
31.47	CC50	=	31470	nM
35.95	CC50	=	35950	nM
66.04	CC50	=	66040	nM
125.4	CC50	>	125400	nM
46.27	CC50	=	46270	nM

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

来源：ChEMBL 靶标：Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

External ID: CHEMBL1115234

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2010
Volume: 53
Issue: 8
First Page: 3095
Last Page: 3105
DOI: 10.1021/jm901718z

Target ChEMBL ID: CHEMBL3691
ChEMBL Target Name: Autotaxin
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	70	%

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

来源：NCGC 靶标：TDP1 protein [Homo sapiens]

External ID: TDP1100

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

Comment: Compound Ranking:

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

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.00299 uM	Activity at 0.363 uM	Activity at 1.849 uM	Activity at 9.037 uM	Activity at 46.23 uM	Compound QC
Inactive			0							4		-3.0662	-2.4126	1.9741	-4.0617	-0.6298	-3.0662	QC'd by "Chem Div"
Inactive			0			4.9549	0.7346	-0.808	-4.308	4	0 0 0 0 0	-0.431	-4.308	0.8987	-1.5892	-1.522	-0.431	QC'd by "Chem Div"
Inactive			0			4.9549	0.6448	-12.5127	4.5585	4	0 0 0 0 0	-9.7509	6.5585	1.6006	-0.8104	11.697	-9.7509	QC'd by "Chem Div"
Inhibitor	18.3564	99.0378	41	Partial curve; high efficacy	-4.7362	2.8473	0.9985	-99.5803	-0.5425	-2.1	0 0 0 0 0	-92.8278	-1.5772	-1.9365	1.8258	-13.1847	-92.8278	QC'd by "Chem Div"
Inhibitor	29.0929	42.1815	10	Single point of activity	-4.5362	4.9549	0.9879	-50.8391	-8.6577	-3	0 0 0 0 0	-46.8496	-7.6387	-8.6142	-11.6103	-6.66	-46.8496	QC'd by "Chem Div"
Inhibitor	18.3564	123.8718	41	Partial curve; high efficacy	-4.7362	1.6259	0.9975	-121.4578	2.414	-2.1	0 0 0 0 0	-98.8224	5.0098	-1.1767	-0.5372	-27.2941	-98.8224	QC'd by "Chem Div"
Inhibitor	14.581	109.9073	42	Partial curve; high efficacy	-4.8362	1.8265	0.9637	-106.4086	3.4987	-2.1	0 0 0 0 0	-94.6709	12.0352	-9.7094	6.0901	-28.9742	-94.6709	QC'd by "Chem Div"
Inactive			0			0.3	0.9096	-34.0578	-3.7697	4	0 0 0 0 0	-28.0098	-7.7697	-15.2699	-21.1534	-19.3019	-28.0098	QC'd by "Chem Div"
Inhibitor	29.0929	90.8978	10	Single point of activity	-4.5362	4.4495	0.9936	-90.3368	0.561	-3	0 0 0 0 0	-79.9635	5.0637	-2.1732	-1.6903	0.5114	-79.9635	QC'd by "Chem Div"
Inactive			0			0.3	0.4266	15.2787	-6.7213	4	0 0 0 0 0	10.4803	-5.7213	8.5589	-5.3046	6.719	10.4803	QC'd by "Chem Div"
Inactive			0			1.9673	0.6089	-9.5082	5.2968	4	0 0 0 0 0	-7.9574	7.2968	-1.8903	10.3946	1.3036	-7.9574	QC'd by "Chem Div"
Inhibitor	16.3601	45.5047	10	Single point of activity	-4.7862	4.9549	0.9618	-49.1256	-3.6209	-3	0 0 0 0 0	-48.9315	-7.5358	-6.333	2.7698	-6.0371	-48.9315	QC'd by "Chem Div"
Inactive			0		-5.2862	0.8	0.9747	-26.7427	8.4372	4	0 0 0 0 0	-20.7127	9.4372	2.2965	0.248	-14.6534	-20.7127	QC'd by "Chem Div"
Inactive			0			4.9549	0.9526	-10.3928	12.1594	4	0 0 0 0 0	-10.3008	7.6594	13.8067	14.3816	-9.7278	-10.3008	QC'd by "Chem Div"
Inactive			0			2.2526	0.9456	-15.0824	-3.8247	4	0 0 0 0 0	-14.7061	-2.8247	-5.6912	-3.1226	-9.4063	-14.7061	QC'd by "Chem Div"
Inhibitor	12.9953	78.8447	42	Partial curve; high efficacy	-4.8862	1.5579	0.9935	-82.5518	-3.7072	-2.1	0 0 0 0 0	-72.8175	-6.4603	-0.3489	-8.7793	-32.8366	-72.8175	QC'd by "Chem Div"
Inhibitor	18.3564	49.7424	10	Single point of activity	-4.7362	2.8473	0.9797	-46.1416	3.6008	-3	0 0 0 0 0	-42.7679	-0.8992	4.983	6.9739	-2.5062	-42.7679	QC'd by "Chem Div"
Inactive			0			4.9549	0.8308	-9.799	10.4725	4	0 0 0 0 0	-5.0871	8.4725	8.2561	10.0709	16.081	-5.0871	QC'd by "Chem Div"
Inactive			0			1.8851	0.9722	-5.7685	6.2205	4	0 0 0 0 0	-5.063	6.2205	-1.5445	-7.1037	-5.5678	-5.063	QC'd by "Chem Div"
Inactive			0			0.3	0.842	-31.9249	3.174	4	0 0 0 0 0	-26.7418	-0.826	-13.6909	-13.1344	-14.0869	-26.7418	QC'd by "Chem Div"

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

来源：NCGC 靶标：TDP1 protein [Homo sapiens]

External ID: TDP1101

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

Comment: Compound Ranking:

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

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.00299 uM	Activity at 0.363 uM	Activity at 1.849 uM	Activity at 9.037 uM	Activity at 46.23 uM	Compound QC
Inhibitor	20.5962	118.891	41	Partial curve; high efficacy	-4.6862	2.3031	0.9994	-116.1669	2.7241	-2.1	0 0 0 0 0	-99.9451	2.7241	4.2572	0.7717	-13.7373	-99.9451	QC'd by "Asinex Ltd."
Inactive			0			0.8	0.9749	-16.1771	2.0057	4	0 0 0 0 0	-13.1466	2.0057	1.2486	-2.8352	-5.7162	-13.1466	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.6148	-11.801	2.2059	4	0 0 0 0 0	-9.7999	-4.7941	3.6452	6.7363	3.1419	-9.7999	QC'd by "Asinex Ltd."
Inactive			0		-5.0362	2.3332	0.9795	-28.8852	-5.2723	4	0 0 0 0 0	-28.1997	-7.2723	-3.3531	-4.7215	-17.5124	-28.1997	QC'd by "Asinex Ltd."
Inhibitor	5.1735	94.6885	84	Complete curve; high efficacy	-5.2862	2.9023	0.9917	-96.1842	-1.4957	-1.1	0 0 0 0 0	-96.0073	-7.5308	4.5779	-6.8491	-81.1577	-96.0073	QC'd by "Asinex Ltd."
Inhibitor	18.3564	94.012	10	Single point of activity	-4.7362	3.6272	0.9999	-96.5346	-2.5226	-3	0 0 0 0 0	-93.107	-2.9055	-1.9361	-2.363	-9.7613	-93.107	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.8434	-31.3086	-2.255	4	0 0 0 0 0	-27.0497	-0.755	-10.521	0.9228	0.8125	-27.0497	QC'd by "Asinex Ltd."
Inactive			0			4.4495	0.7303	-25.728	-7.2492	4	0 0 0 0 0	-25.3982	-8.7492	-13.5128	0.9177	-19.0413	-25.3982	QC'd by "Asinex Ltd."
Inhibitor	20.5962	100.5411	41	Partial curve; high efficacy	-4.6862	2.0937	0.998	-104.3872	-3.8461	-2.1	0 0 0 0 0	-88.9539	-4.1551	-2.0443	-7.1093	-18.8654	-88.9539	QC'd by "Asinex Ltd."
Inhibitor	29.0929	91.4133	10	Single point of activity	-4.5362	4.9549	0.9947	-88.3597	3.0536	-3	0 0 0 0 0	-79.845	-1.1685	2.6559	4.5385	5.7131	-79.845	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.786	-1.8499	12.9954	4	0 0 0 0 1	16.1947	7.9954	18.2295	0.5262	-1.8757	16.1947	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.9259	-4.5454	4.3839	4	0 0 0 0 0	-3.7239	5.3839	4.747	2.666	4.8335	-3.7239	QC'd by "Asinex Ltd."
Inactive			0		-6.2362	4.9549	0.9762	-1.4086	19.4543	4	0 0 0 0 0	1.2086	19.4543	17.7088	-3.3481	-2.3756	1.2086	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.4363	-4.5616	-11.5616	4	0 0 0 0 0	-4.5336	-11.5616	-1.6565	-10.5162	-2.2482	-4.5336	QC'd by "Asinex Ltd."
Inactive			0			0.7	0.9889	6.5184	-6.9816	4	0 0 0 0 0	2.8921	-7.4816	-5.7762	-3.9537	-1.5242	2.8921	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.5926	-22.1394	-0.1559	4	0 0 0 0 0	-20.8088	-4.1559	-8.304	12.2914	-0.0696	-20.8088	QC'd by "Asinex Ltd."
Inhibitor	29.0929	64.2186	10	Single point of activity	-4.5362	4.9549	0.9684	-70.1227	-5.9041	-3	0 0 0 0 0	-64.396	-9.2052	-0.418	-11.9994	-2.9068	-64.396	QC'd by "Asinex Ltd."
Inactive			0			1.21	0.9644	-26.9263	4.8437	4	0 0 0 0 0	-17.9647	6.8437	4.9663	0.5719	-1.9517	-17.9647	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.9261	-29.987	1.9364	4	0 0 0 0 0	-26.9998	0.4364	-0.7582	-0.4532	7.9656	-26.9998	QC'd by "Asinex Ltd."
Inactive			0			4.095	0.4576	1.7803	12.607	4	0 0 0 0 0	6.6132	11.107	-4.9986	0.186	5.2579	6.6132	QC'd by "Asinex Ltd."

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4430284

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2016
Volume: 26
Issue: 19
First Page: 4620
Last Page: 4624
DOI: 10.1016/j.bmcl.2016.08.055

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	203	%

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: CHEMBL4430285

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2016
Volume: 26
Issue: 19
First Page: 4620
Last Page: 4624
DOI: 10.1016/j.bmcl.2016.08.055

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	218	%

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: CHEMBL4430286

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2016
Volume: 26
Issue: 19
First Page: 4620
Last Page: 4624
DOI: 10.1016/j.bmcl.2016.08.055

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	219	%

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

来源：ChEMBL 靶标：HeLa

External ID: CHEMBL4430288

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2016
Volume: 26
Issue: 19
First Page: 4620
Last Page: 4624
DOI: 10.1016/j.bmcl.2016.08.055

Target ChEMBL ID: CHEMBL399
ChEMBL Target Name: HeLa
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Non-Toxic

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL939228

Protocol: N/A

Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 51
First Page: 20523
Last Page: 20528
DOI: 10.1073/pnas.0708800104

Standard Type	Standard Relation	Standard Value
Selectivity ratio	>	100

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: CHEMBL939229

Protocol: N/A

Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 51
First Page: 20523
Last Page: 20528
DOI: 10.1073/pnas.0708800104

Standard Type	Standard Relation	Standard Value
Selectivity ratio	>	40

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: CHEMBL939230

Protocol: N/A

Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 51
First Page: 20523
Last Page: 20528
DOI: 10.1073/pnas.0708800104

Standard Type	Standard Relation	Standard Value
Selectivity ratio	>	40

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: CHEMBL939231

Protocol: N/A

Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 51
First Page: 20523
Last Page: 20528
DOI: 10.1073/pnas.0708800104

Standard Type	Standard Relation	Standard Value
Selectivity ratio	>	40

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

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

External ID: VSVM-OFFLINE

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

Comment: Compound Ranking:

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

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

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

来源：NCGC 靶标：N/A

External ID: VSVL-OFFLINE

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

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

Comment: Compound Ranking:

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

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL939227

Protocol: N/A

Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 51
First Page: 20523
Last Page: 20528
DOI: 10.1073/pnas.0708800104

Standard Type	Standard Relation	Standard Value
Selectivity ratio	>	100

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

来源：ChEMBL 靶标：MCF7

External ID: CHEMBL3070886

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: Med Chem Res
Year: 2013
Volume: 22
Issue: 5
First Page: 2093
Last Page: 2104
DOI: 10.1007/s00044-012-0197-5

Target ChEMBL ID: CHEMBL387
ChEMBL Target Name: MCF7
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
56	IC50	=	56000	nM
	IC50				Not Active
69	IC50	=	69000	nM
70	IC50	=	70000	nM
68	IC50	=	68000	nM
56	IC50	=	56000	nM
26	IC50	=	26000	nM
30	IC50	=	30000	nM
36	IC50	=	36000	nM
	IC50				Not Active
19	IC50	=	19000	nM
6	IC50	=	6000	nM
55	IC50	=	55000	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: epac1-activator-v

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

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

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

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

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

来源：NCGC 靶标：

External ID: epac1-inhibitor-v

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

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

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

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL940054

Protocol: N/A

Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 51
First Page: 20523
Last Page: 20528
DOI: 10.1073/pnas.0708800104

Standard Type	Standard Relation	Standard Value
Selectivity ratio	>	40

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: CHEMBL940055

Protocol: N/A

Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 51
First Page: 20523
Last Page: 20528
DOI: 10.1073/pnas.0708800104

Standard Type	Standard Relation	Standard Value
Selectivity ratio	>	7

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

来源：NCGC 靶标：

External ID: epac2-activator-v2

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

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

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

Phenotype	Potency	Efficacy	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.120 uM	Activity at 0.611 uM	Activity at 3.058 uM	Activity at 15.29 uM	Activity at 75.76 uM	Activity at 149.6 uM	Compound QC
Inactive					4.9549	0.8563	-9.9979	-3.182	4	0 0 0 0 0 0	-8.823	-2.9167	-5.5515	-1.8183	-11.2482	-10.2408	-8.823	QC'd by Microsource
Inactive					1.5386	0.564	4	-4.8546	4	0 0 0 0 0 1	-7.5471	-0.6835	-9.0455	-3.7039	-1.1903	3.153	-7.5471	QC'd by Microsource
Inactive					4.9549	0.431	-21.0949	2.1993	4	0 0 0 0 0 0	-29.6624	-1.0839	-27.7771	-29.2982	-9.5254	-9.846	-29.6624	QC'd by Microsource
Inactive					4.9549	0.3341	-1.3603	-6.9124	4	0 0 0 0 0 1	-15.5699	-9.927	-2.5767	-5.8552	-8.5221	-2.3836	-15.5699	QC'd by Microsource
Inhibitor	0.8913	14.1351	Complete curve; partial efficacy; poor fit	-6.05	2.1211	0.6534	-22.6728	-8.5377	-1.4	0 0 0 0 0 0	-21.1521	-8.7814	-12.9514	-21.2535	-30.9774	-17.0722	-21.1521	QC'd by Microsource
Inactive					3.132	0.4725	0.5	-4.2284	4	0 0 0 0 0 0	-0.2612	-1.9763	-2.0592	-8.107	-2.1288	0.8201	-0.2612	QC'd by Microsource
Inactive					4.9549	0.4917	-10.967	-2.3149	4	0 0 0 0 0 0	-10.1405	-1.5124	-2.5506	-5.4129	-17.8892	-4.0897	-10.1405	QC'd by Microsource
Inactive					3.99	0.5924	-19.9348	0	4	0 0 0 0 0 0	-28.6957	-6.2302	5.7918	-15.0449	-23.6413	-7.309	-28.6957	QC'd by Microsource
Inactive					4.9549	0.4102	-6.1308	5	4	0 0 0 0 0 0	-4.355	0.8289	8.6021	-2.8349	-16.359	2.161	-4.355	QC'd by Microsource
Inactive					4.9549	0.369	-1.5	-14.3369	4	0 0 0 0 0 1	-9.3021	-12.7808	2.0015	-0.2528	-12.5875	4.4401	-9.3021	QC'd by Microsource
Inhibitor	0.7079	23.6221	Complete curve; partial efficacy; poor fit	-6.15	3.0654	0.6513	-24.5288	-0.9067	-1.4	0 0 0 0 0 1	-13.9864	-1.5889	-9.6741	-27.4469	-33.3677	-12.1786	-13.9864	QC'd by Microsource
Inactive									4		-22.4775	-11.6889	-11.6628	-13.5576	-20.9035	-8.6191	-22.4775	QC'd by Microsource
Inactive					0.8	0.7088	-25.4933	-11.6918	4	0 0 0 0 0 0	-24.5778	-16.5266	-8.0765	-17.2318	-20.0221	-22.1348	-24.5778	QC'd by Microsource
Inhibitor	0.1778	19.9985	Complete curve; partial efficacy; poor fit	-6.75	4.9549	0.6578	-21.9347	-1.9361	-1.4	0 0 0 0 0 0	-23.6561	-4.5301	-30.7789	-20.7284	-19.2667	-15.4849	-23.6561	QC'd by Microsource
Inactive					1	0.9184	-24.9585	-2.7331	4	0 0 0 0 0 1	-15.8401	-9.7776	-20.4013	-20.4952	-26.2154	-25.1202	-15.8401	QC'd by Microsource
Inactive									4		-16.8662	-15.0798	-16.9114	-17.163	-13.1564	-16.5558	-16.8662	QC'd by Microsource
Inactive									4		7.7575	3.3126	6.1383	6.2047	-2.0209	6.2212	7.7575	QC'd by Microsource
Inactive									4		3.7597	9.7909	7.0224	3.0975	-6.8965	12.3146	3.7597	QC'd by Microsource
Inactive					4.9549	0.6335	-4.9129	6	4	0 0 0 0 0 0	-8.8467	6.1191	5.3496	5.0731	-9.0941	2.984	-8.8467	QC'd by Microsource
Inactive					4.9549	0.7097	-7.2734	0	4	0 0 0 0 0 0	-5.915	1.1538	-1.0587	0.2688	-11.4778	-4.1213	-5.915	QC'd by Microsource

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL940056

Protocol: N/A

Comment: Journal: Proc. Natl. Acad. Sci. U.S.A.
Year: 2007
Volume: 104
Issue: 51
First Page: 20523
Last Page: 20528
DOI: 10.1073/pnas.0708800104

Standard Type	Standard Relation	Standard Value
Selectivity ratio	>	7

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

来源：NCGC 靶标：

External ID: epac2-inhibitor-v2

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

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

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

Phenotype	Potency	Efficacy	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.00850 uM	Activity at 0.018 uM	Activity at 0.090 uM	Activity at 0.151 uM	Activity at 0.235 uM	Activity at 0.457 uM	Activity at 0.814 uM	Activity at 1.171 uM	Activity at 2.284 uM	Activity at 4.113 uM	Activity at 5.853 uM	Activity at 11.42 uM	Activity at 20.49 uM	Activity at 29.59 uM	Activity at 56.64 uM	Activity at 111.7 uM	Activity at 238.8 uM	Compound QC
Inactive					3.6272	0.8626	-16.9749	3	4	0 0 0 0 0 0	-11.3522		4.4122				-0.1869			3.8551			-9.0486			-22.4791	-11.3522		QC'd by SigmaAldrich
Inactive					1.21	0.9115	1	26.5	4	0 0 0 0 0 0	3.0879		22.5222				31.9661			22.8496			17.2717			6.5589	3.0879		QC'd by NCI
Inactive					0.3	0.7243	-12.8995	38	4	0 0 0 0 0 0	-10.7496	28.5168				21.9546			5.2096			6.0738			11.3009	-10.7496			QC'd by Prestwick Chemical; Inc.
Inactive					4.9549	0.8029	-15.6993	-1.5	4	0 0 0 0 0 0	-11.416		-1.5504				-1.249			-4.6581			-0.4266			0.4639	-11.416		QC'd by BIOMOL
Inactive					4.9549	0.6678	-24.4602	3.4359	4	0 0 0 0 0 1	-5.4651		2.872				2.434			-38.4104			-25.2406			-9.2436	-5.4651		QC'd by BIOMOL
Inactive					2.4064	0.4215	1	17	4	0 0 0 0 0 0	5.8729		19.3202				14.8828			8.6332			24.907			11.2979	5.8729		QC'd by BIOMOL
Inactive					0.6	0.7078	-8.3138	14.5	4	0 0 0 0 0 0	-10.7777		11.8187				1.9932			1.9062			-11.5115			-0.0866	-10.7777		QC'd by BIOMOL
Inactive					3.99	0.916	12.5	29	4	0 0 0 0 0 0	11.3216		25.3511				10.2782			12.6928			12.0425			15.0596	11.3216		QC'd by BIOMOL
Inactive					4.9549	0.7598	-8.0307	2	4	0 0 0 0 0 0	-6.9632		-1.9133				5.8317			-9.609			-8.7246			-6.018	-6.9632		QC'd by SigmaAldrich
Inactive					0.7	0.6402	-18.8089	-2.3735	4	0 0 0 0 0 0	-14.8407			-3.9662			-6.7181			-0.3112			-9.968			-9.2615	-14.8407		QC'd by Microsource
Inactive					4.9549	0.9739	-11.7501	2	4	0 0 0 0 0 0	-11.6929		3.078				0.2437			2.2683			-12.7084			-10.568	-11.6929		QC'd by Microsource
Inactive					0.5	0.7605	-11.0605	6	4	0 0 0 0 0 0	-14.6337		3.6876				-3.5123			-6.8473			-7.5675			-5.2666	-14.6337		QC'd by BIOMOL
Inactive									4		-7.53	4.7778				-6.7829			-15.1322			-23.649			9.0847	-7.53			QC'd by Prestwick Chemical; Inc.
Inactive					4.9549	0.6409	-3.2949	14	4	0 0 0 0 0 1	12.9818		17.651				4.102			20.6219			2.497			-3.5791	12.9818		QC'd by BIOMOL
Inactive					1.8265	0.7407	-32.7287	-10.9373	4	0 0 0 0 0 0	-28.3802		-13.7631				-19.1044			-5.7811			-12.8137			-32.2739	-28.3802		QC'd by Tocris
Activator	39.8107	46.538	Single point of activity	-4.4	4.4495	0.7454	56.6458	10.1078	3	0 0 0 0 0 1	17.1415		13.5032				25.5832			14.464			6.9538			49.1102	17.1415		QC'd by SigmaAldrich
Inactive					4.9549	0.5359	-17.7206	3.5	4	0 0 0 0 0 0	-16.8505		-6.866				13.1002			-5.4009			12.3928			-11.0619	-16.8505		QC'd by SigmaAldrich
Inactive					4.9549	0.657	1.1082	10.5	4	0 0 0 0 0 1	10.7172		11.3518				5.1253			15.2488			-0.3265			2.2476	10.7172		QC'd by Prestwick Chemical; Inc.
Inactive					0.7	0.842	-14.4407	10.5	4	0 0 0 0 0 0	-8.7006				13.0238			6.2792			7.2892			3.5691			0.9878	-8.7006	QC'd by BIOMOL
Inactive					1.01	0.8718	2.4065	-26.9475	4	0 0 0 0 0 1	-20.1909		-25.9748				-30.373			-20.9376			-21.2882			-7.9946	-20.1909		QC'd by Prestwick Chemical; Inc.

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

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

External ID: PolK100

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

Comment: Compound Ranking:

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

Phenotype	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.477 uM	Activity at 2.393 uM	Activity at 11.99 uM	Activity at 60.11 uM	Activity at 107.2 uM	Compound QC
Inactive	4	0 0 0 0 0	1.4694	-3.5669	-6.235	2.8586	1.8042	1.4694	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-4.2631	8.2218	8.0811	10.2927	-3.9947	-4.2631	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	6.0369	0.3398	-2.1048	-8.1695	-3.6822	6.0369	QC'd by "Chem Div"
Inactive	4		-2.0565	1.7294	-3.5894	-1.2575	-0.5402	-2.0565	QC'd by "Chem Div"
Inactive	4	0 0 0 0 1	2.3149	1.0048	4.6369	-1.9963	-3.3543	2.3149	QC'd by "Chem Div"
Inactive	4		7.2748	7.1515	6.1372	1.5197	5.2332	7.2748	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	1.006	-3.3873	-7.786	-9.3037	-9.1761	1.006	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-0.0368	-9.4458	-10.5155	-9.0065	-12.9141	-0.0368	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	2.6	-7.8084	-12.3007	-2.0954	-6.6887	2.6	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-11.4867	-18.9051	-17.4955	-19.0735	-9.6682	-11.4867	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	-7.5605	-17.2173	-11.0038	-16.5656	-22.4025	-7.5605	QC'd by "Chem Div"
Inactive	4		-7.5451	-1.1939	-1.3084	-5.8268	-5.3206	-7.5451	QC'd by "Chem Div"
Inactive	4	0 0 0 0 1	-5.5852	-4.3753	-1.0046	-3.1641	-10.1524	-5.5852	QC'd by "Chem Div"
Inactive	4	0 0 0 0 0	1.1172	-6.0391	7.0118	9.0446	1.6533	1.1172	QC'd by "Chem Div"
Inactive	4		2.3359	1.2518	1.6626	-0.9325	-0.9194	2.3359	QC'd by "Chem Div"
Inactive	4	0 0 0 0	-19.5354	0.3984	-4.1147	2.1883	-19.5354		QC'd by "Chem Div"
Inactive	4		-5.6552	-4.6769	-1.9378	-0.5867	-3.224	-5.6552	QC'd by "Chem Div"
Inactive	4		-11.3738	-10.4148	-13.8912	-10.4252	-7.8961	-11.3738	QC'd by "Chem Div"
Inactive	4		-6.1571	-8.7102	-2.9113	-5.2229	-3.4369	-6.1571	QC'd by "Chem Div"
Inactive	4	0 0 0 0 1	-7.3803	-8.8177	-11.1654	-6.5301	-15.9483	-7.3803	QC'd by "Chem Div"

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

来源：ChEMBL 靶标：Raji

External ID: CHEMBL1018458

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1989
Volume: 52
Issue: 5
First Page: 987
Last Page: 995
DOI: 10.1021/np50065a012

Target ChEMBL ID: CHEMBL614628
ChEMBL Target Name: Raji
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	0	%
Activity	=	20	%
Activity	=	70	%
Activity	=	0	%
Activity	=	40	%
Activity	>	80	%
Activity	=	40	%
Activity	>	80	%
Activity	=	60	%
Activity	>	80	%
Activity	=	70	%
Activity	>	80	%
Activity	=	20	%
Activity	=	70	%
Activity	=	0	%
Activity	=	0	%
Activity	=	0	%
Activity	=	70	%
Activity	>	80	%
Activity	=	70	%

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

来源：ChEMBL 靶标：NRK

External ID: CHEMBL987616

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1996
Volume: 59
Issue: 7
First Page: 650
Last Page: 652
DOI: 10.1021/np960346g

Target ChEMBL ID: CHEMBL613518
ChEMBL Target Name: NRK
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL1018457

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 1989
Volume: 52
Issue: 5
First Page: 987
Last Page: 995
DOI: 10.1021/np50065a012

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	31.5	%
Inhibition	=	68.9	%
Inhibition	=	100	%
Inhibition	=	89.4	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	89.2	%
Inhibition	=	100	%
Inhibition	=	94.2	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	32.7	%
Inhibition	=	59.4	%
Inhibition	=	81.4	%
Inhibition	=	100	%
Inhibition	=	100	%
Inhibition	=	100	%

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3071780

Protocol: N/A

Comment: Journal: Med Chem Res
Year: 2013
Volume: 22
Issue: 5
First Page: 2093
Last Page: 2104
DOI: 10.1007/s00044-012-0197-5

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

Standard Type	Activity Comment
Activity	Not Active
Activity	Active
Activity	Active
Activity	Not Active
Activity	Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
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：Raji

External ID: CHEMBL1018460

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1989
Volume: 52
Issue: 5
First Page: 987
Last Page: 995
DOI: 10.1021/np50065a012

Target ChEMBL ID: CHEMBL614628
ChEMBL Target Name: Raji
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	50	%
Activity	=	50	%
Activity	>	80	%
Activity	=	70	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	=	50	%
Activity	>	80	%
Activity	=	70	%
Activity	=	10	%
Activity	=	70	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%

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

来源：ChEMBL 靶标：Candida albicans

External ID: CHEMBL870481

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 17
First Page: 4512
Last Page: 4514
DOI: 10.1016/j.bmcl.2006.06.027

Target ChEMBL ID: CHEMBL366
ChEMBL Target Name: Candida albicans
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	3.1	ug.mL-1
MIC	=	50	ug.mL-1

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3071781

Protocol: N/A

Comment: Journal: Med Chem Res
Year: 2013
Volume: 22
Issue: 5
First Page: 2093
Last Page: 2104
DOI: 10.1007/s00044-012-0197-5

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

Standard Type	Activity Comment
Activity	Active
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：Raji

External ID: CHEMBL1018459

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1989
Volume: 52
Issue: 5
First Page: 987
Last Page: 995
DOI: 10.1021/np50065a012

Target ChEMBL ID: CHEMBL614628
ChEMBL Target Name: Raji
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	10	%
Activity	=	40	%
Activity	>	80	%
Activity	=	0	%
Activity	=	60	%
Activity	>	80	%
Activity	=	60	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	=	50	%
Activity	>	80	%
Activity	=	0	%
Activity	=	10	%
Activity	=	0	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%

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

来源：ChEMBL 靶标：Cryptococcus neoformans

External ID: CHEMBL911516

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2006
Volume: 16
Issue: 17
First Page: 4512
Last Page: 4514
DOI: 10.1016/j.bmcl.2006.06.027

Target ChEMBL ID: CHEMBL365
ChEMBL Target Name: Cryptococcus neoformans
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	0.09	ug.mL-1
MIC	=	12.5	ug.mL-1

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

来源：ChEMBL 靶标：NRK

External ID: CHEMBL987617

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1996
Volume: 59
Issue: 7
First Page: 650
Last Page: 652
DOI: 10.1021/np960346g

Target ChEMBL ID: CHEMBL613518
ChEMBL Target Name: NRK
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3071782

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: Med Chem Res
Year: 2013
Volume: 22
Issue: 5
First Page: 2093
Last Page: 2104
DOI: 10.1007/s00044-012-0197-5

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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
42	IC50	=	42000	nM
	IC50				Not Active
66	IC50	=	66000	nM
71	IC50	=	71000	nM
68	IC50	=	68000	nM
68	IC50	=	68000	nM
	IC50				Not Active
	IC50				Not Active
20	IC50	=	20000	nM
	IC50				Not Active
32	IC50	=	32000	nM
26	IC50	=	26000	nM
65	IC50	=	65000	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: CHEMBL1015774

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 1989
Volume: 52
Issue: 5
First Page: 987
Last Page: 995
DOI: 10.1021/np50065a012

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	89.5	%
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	18.2	%
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	71.4	%
Inhibition	=	23.8	%
Inhibition	=	27.1	%
Inhibition	=	28.5	%
Inhibition	=	0	%
Inhibition	=	34.6	%
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	40.6	%
Inhibition	=	45.8	%
Inhibition	=	55.5	%

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

来源：ChEMBL 靶标：DU-145

External ID: CHEMBL3070438

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: Med Chem Res
Year: 2013
Volume: 22
Issue: 5
First Page: 2093
Last Page: 2104
DOI: 10.1007/s00044-012-0197-5

Target ChEMBL ID: CHEMBL613508
ChEMBL Target Name: DU-145
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
32	IC50	=	32000	nM
	IC50				Not Active
72	IC50	=	72000	nM
69	IC50	=	69000	nM
70	IC50	=	70000	nM
37	IC50	=	37000	nM
27	IC50	=	27000	nM
23	IC50	=	23000	nM
27	IC50	=	27000	nM
	IC50				Not Active
34	IC50	=	34000	nM
5	IC50	=	5000	nM
32	IC50	=	32000	nM

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

来源：ChEMBL 靶标：MES-SA

External ID: CHEMBL3070884

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: Med Chem Res
Year: 2013
Volume: 22
Issue: 5
First Page: 2093
Last Page: 2104
DOI: 10.1007/s00044-012-0197-5

Target ChEMBL ID: CHEMBL614343
ChEMBL Target Name: MES-SA
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
38	IC50	=	38000	nM
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
14	IC50	=	14000	nM
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
5	IC50	=	5000	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: CHEMBL1018456

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 1989
Volume: 52
Issue: 5
First Page: 987
Last Page: 995
DOI: 10.1021/np50065a012

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	15.8	%
Inhibition	=	0	%
Inhibition	=	100	%
Inhibition	=	65.7	%
Inhibition	=	88.4	%
Inhibition	=	91.1	%
Inhibition	=	97.8	%
Inhibition	=	61.5	%
Inhibition	=	100	%
Inhibition	=	71.2	%
Inhibition	=	92.3	%
Inhibition	=	89.9	%
Inhibition	=	37.5	%
Inhibition	=	100	%
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	52.8	%
Inhibition	=	77.5	%
Inhibition	=	92.5	%
Inhibition	=	100	%

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL3070885

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: Med Chem Res
Year: 2013
Volume: 22
Issue: 5
First Page: 2093
Last Page: 2104
DOI: 10.1007/s00044-012-0197-5

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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
35	IC50	=	35000	nM
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
20	IC50	=	20000	nM
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active
	IC50				Not Active

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL1015775

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 1989
Volume: 52
Issue: 5
First Page: 987
Last Page: 995
DOI: 10.1021/np50065a012

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	100	%
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	54.2	%
Inhibition	=	13.1	%
Inhibition	=	60.5	%
Inhibition	=	92.4	%
Inhibition	=	61.9	%
Inhibition	=	70.1	%
Inhibition	=	78.6	%
Inhibition	=	0	%
Inhibition	=	54.3	%
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	0	%
Inhibition	=	48.7	%
Inhibition	=	89.2	%
Inhibition	=	94.1	%

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

来源：ChEMBL 靶标：Sporothrix schenckii

External ID: CHEMBL911517

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 17
First Page: 4512
Last Page: 4514
DOI: 10.1016/j.bmcl.2006.06.027

Target ChEMBL ID: CHEMBL612245
ChEMBL Target Name: Sporothrix schenckii
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	1.56	ug.mL-1
MIC	=	6.25	ug.mL-1

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

来源：ChEMBL 靶标：Raji

External ID: CHEMBL1018461

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1989
Volume: 52
Issue: 5
First Page: 987
Last Page: 995
DOI: 10.1021/np50065a012

Target ChEMBL ID: CHEMBL614628
ChEMBL Target Name: Raji
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	=	70	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%
Activity	>	80	%

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

来源：ChEMBL 靶标：Trichophyton benhamiae

External ID: CHEMBL911518

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2006
Volume: 16
Issue: 17
First Page: 4512
Last Page: 4514
DOI: 10.1016/j.bmcl.2006.06.027

Target ChEMBL ID: CHEMBL346
ChEMBL Target Name: Trichophyton benhamiae
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	0.39	ug.mL-1
MIC	=	1.56	ug.mL-1

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

来源：ChEMBL 靶标：Aspergillus fumigatus

External ID: CHEMBL911519

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 17
First Page: 4512
Last Page: 4514
DOI: 10.1016/j.bmcl.2006.06.027

Target ChEMBL ID: CHEMBL363
ChEMBL Target Name: Aspergillus fumigatus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	1.56	ug.mL-1
MIC	=	50	ug.mL-1

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

来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School 靶标：ORF 73 [Human herpesvirus 8 type M]

External ID: HMS791

Protocol: Prior to screening, FITC LANA1-23 was stored lyophilized at -80 degC and freshly purified chicken nucleosomes were stored at 4 degC in 20 mM Tris pH 7.5, 600 mM NaCl, 0.2 mM EDTA, 0.5 mM B-Mercaptoethanol.

On the day of screening, FITC LANA1-23 was resuspended at 50 uM in TEN-BT buffer (10 mM Tris-HCl (pH 7.5), 1 mM EDTA (pH 8.0), 2.5 mM NaCl, 5 mM Beta-mercaptoethanol, 0.01% Triton-X-100) and diluted to a final concentration of 50 nM in TEN-BT buffer plus 240 nM of purified nucleosomes (480 nM LANA peptide binding sites). 30 uL per well were dispensed in column 1-22 in Corning #3575 black 384 well plates.

Wells in column 23 contained 30 uL of the same mixture (for pilot screen) or with the addition of 10 uM monensin (for HTS) as a negative control. In column 24, 1250 nM unlabeled WT LANA1-23 peptide (for pilot screen) or 10 uM mitoxantrone (for HTS) was added to the wells as a positive control. Compounds were transferred into wells via stainless steel pin array (100 nL) and the reaction was incubated at room temperature for 10 to 45 minutes (stable for up to 2 hours). Library plates were screened in duplicate, with both assay plates in a given set prepared on the same day.

Following a room temperature incubation of 10 to 45 minutes, the assay is read on a EnVision plate reader using a 480 nM excitation filter, 535 nM S and P emission filters and D505fp/D535 dichoric mirror. mP value for FP measurement = 1000*(S-G*P)/(S+G*P) where S= , P=, G= G-factor. The G Factor = 1.

Comment: LANA 1-23 peptide containing the first 23 amino acids of the LANA protein from Kaposi's sarcoma herpesvirus (KSHV) was synthesized with an N-terminal FITC via a beta alanine linker and HPLC purified (peptide sequence: [FITC]-Beta alanine-MAPPGMRLRSGRSTGAPLTRGSC-[NH2]).

Data analysis: Z-scores were calculated for each replicate well using the mean and standard deviation of plate experimental well FP values. Compounds were considered active if the Z-score for both replicates < -2. Wells with high total fluorescence intensity (high S and P channel values) were excluded from further consideration. Activity scores were calculated based on replicate average FP Z-scores. For wells with average Z-score >= 0, the activity score was set to 0. For wells with replicate average Z-score < 0, replicate Z-score was divided by 4 and multiplied by -100. The replicate average was then used to determine the well activity score. Values > 100 (replicate average Z-score < -4) were set to 100.

FP_A	FP_B	Z-score_A	Z-score_B
91.8	90.2	0.126	0.03
93.2	94.9	0.261	0.457
94.8	92.9	0.416	0.275
89.9	85.7	-0.058	-0.379
91.5	90.1	0.097	0.021
88.7	89.6	-0.174	-0.025
92.5	88.2	0.194	-0.152
91.7	91.6	0.116	0.157
93.3	91.2	0.271	0.121
90.5	86.6	0	-0.297
87.1	88.8	-0.329	-0.097
87.6	85.8	-0.28	-0.37
89.2	87.4	-0.126	-0.224
87.2	86	-0.319	-0.351
85.8	86.1	-0.454	-0.342
88	92	-0.242	0.193
95.4	97.7	0.474	0.711
98.6	97.5	0.784	0.693
90	88.4	-0.048	-0.134
98.6	93.6	0.784	0.338

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

来源：NCGC 靶标：67.9K protein [Vaccinia virus]

External ID: Vaccinia-p2mCherry

Protocol: A549 cells were plated at a concentration of approximately 6,000 cells per well in clear-bottom black-walled plates. Compounds were added to the assay plate followed by addition of virus (LREV) that expresses the Venus fluorescent protein early in viral ininfection. During the late viral infection, mCherry was also added to the plate at an MOI of 10 (~ 60,000 plaque forming units (PFU) of virus). Following virus addition, plates were incubated in a tissue-culture incubator for 12-18 hours. At increasing times postinfection, fluorescence from both Venus and mCherrry was determined using a plate-reader and standard conditions for observing Venus fluorescence (EX515/EM530) and mCherry fluorescence (EX587/EM610). In each plate, positive controls (virus infection in the presence of 1% DMSO only) and an inhibitory drug control (AraC at 500 nM) was included and used to normalize the data.

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 0.293 uM	Activity at 1.458 uM	Activity at 7.343 uM	Activity at 36.53 uM	Compound QC
Inactive			0			1.3987	0.9996	-13.0836	-0.5853	4	0 0 0 1	-0.8016	-2.9877	-9.467	-12.5697	-0.8016	QC'd by "Asinex Ltd."
Inhibitor	12.5893	40.5111	10	Single point of activity	-4.9	4.5045	0.9991	-45.3562	-4.8451	-3	0 0 0 0	-45.0493	-5.3378	-3.9936	-8.2693	-45.0493	QC'd by "Asinex Ltd."
Inactive			0							4		0	-2.0352	0	0	0	QC'd by "Asinex Ltd."
Inactive			0							4		0	0	0	-0.9941	0	QC'd by "Asinex Ltd."
Inactive			0			4.9549	1	0	-13.6335	4	0 0 0 0	0	-12.1946	0	0	0	QC'd by "Asinex Ltd."
Inactive			0							4		0	0	0	0	0	QC'd by "Asinex Ltd."
Inactive			0							4		-13.3369	-12.1444	-5.0835	-13.8274	-13.3369	QC'd by "Asinex Ltd."
Inactive			0							4		0	-4.5112	-3.9568	0	0	QC'd by "Asinex Ltd."
Inactive			0							4		0	0	0	0	0	QC'd by "Asinex Ltd."
Inactive			0			1.8079	0.9998	-19.413	1.5	4	0 0 0 1	-2.2992	0	-11.3763	-18.6775	-2.2992	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.7721	4	-15.6398	4	0 0 0 0	0	-10.469	-15.9421	-20.9499	0	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.9987	-20.1455	-0.5	4	0 0 0 0	-19.2879	0	-0.8113	-0.6866	-19.2879	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.9999	-7.3207	0	4	0 0 0 0	-6.934	0	0	0	-6.934	QC'd by "Asinex Ltd."
Inactive			0							4		-10.1341	0	-23.8022	-3.1543	-10.1341	QC'd by "Asinex Ltd."
Inactive			0			1.8265	0.9999	-31.5926	1	4	0 0 0 1	-8.4479	0	-12.323	-29.2439	-8.4479	QC'd by "Asinex Ltd."
Inactive			0			0.7	0.9542	2	-18.0981	4	0 0 0 0	0	-15.9151	-9.0083	-6.2439	0	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.7994	0.5884	-8.2	4	0 0 0 0	-1.1763	-9.1365	-5.7126	-9.75	-1.1763	QC'd by "Asinex Ltd."
Inactive			0			0.6	0.9653	-16.2314	0.756	4	0 0 0 0	-14.3595	-3.5367	-8.6422	-10.5182	-14.3595	QC'd by "Asinex Ltd."
Inactive			0							4		-3.3063	-1.5829	-0.4572	0	-3.3063	QC'd by "Asinex Ltd."
Inactive			0			4.9549	0.7973	-6.6878	-1.5	4	0 0 0 1	0	-2.5435	0	-5.5731	0	QC'd by "Asinex Ltd."

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

来源：NCGC 靶标：67.9K protein [Vaccinia virus]

External ID: Vaccinia-p2Venus

Protocol: A549 cells were plated at a concentration of approximately 6,000 cells per well in clear-bottom black-walled plates. Compounds were added to the assay plate followed by addition of virus (LREV) that expresses the Venus fluorescent protein early in viral infection. During the late viral infection, mCherry was also added to the plate at an MOI of 10 (~ 60,000 plaque forming units (PFU) of virus). Following virus addition, plates were incubated in a tissue-culture incubator for 12-18 hours. At increasing times post-infection, fluorescence from both Venus and mCherrry was determined using a plate-reader and standard conditions for observing Venus fluorescence (EX515/EM530) and mCherry fluorescence (EX587/EM610). In each plate, positive controls (virus infection in the presence of 1% DMSO only) and an inhibitory drug control (AraC at 500 nM) was included and used to normalize the data.

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 0.293 uM	Activity at 1.458 uM	Activity at 7.343 uM	Activity at 36.52 uM	Compound QC
Inactive			0			1.4641	0.71	-12.454	-2	4	0 0 0 0	-11.2117	-5.2093	0.6206	-7.2594	-11.2117	QC'd by "Chem Div"
Inactive			0							4		-11.3429	-16.0267	-12.2608	-14.6132	-11.3429	QC'd by "Chem Div"
Inactive			0			1.6259	0.9272	-14.3148	-0.877	4	0 0 0 0	-15.2623	-7.8142	-13.6096	-13.0621	-15.2623	QC'd by "Chem Div"
Inactive			0							4		-12.3142	-9.814	-12.586	-8.4662	-12.3142	QC'd by "Chem Div"
Inactive			0							4		-8.2677	-9.1999	-12.2836	-11.2753	-8.2677	QC'd by "Chem Div"
Inactive			0			4.5045	0.9238	-23.3577	-9.0057	4	0 0 0 0	-23.2147	-6.6714	-11.5717	-9.7492	-23.2147	QC'd by "Chem Div"
Inhibitor	11.2202	18.8957	21	Partial curve; partial efficacy	-4.95	3.5117	0.9065	-31.7758	-12.8801	-2.2	0 0 0 0	-31.4798	-16.0985	-9.0667	-16.5103	-31.4798	QC'd by "Chem Div"
Inactive			0			4.9549	0.8003	-13.5254	-8.8783	4	0 0 0 0	-13.3545	-10.4528	-7.3986	-12.9731	-13.3545	QC'd by "Chem Div"
Inactive			0			2.3332	0.9015	-5.5393	8	4	0 0 0 0	-5.4494	5.4818	10.3071	0	-5.4494	QC'd by "Chem Div"
Inactive			0			1.9673	0.9741	-21.6735	-12.4937	4	0 0 0 0	-21.3946	-13.4008	-12.078	-16.6303	-21.3946	QC'd by "Chem Div"
Inactive			0							4		-5.6419	-17.3934	-2.7552	-14.5706	-5.6419	QC'd by "Chem Div"
Inactive			0			4.9549	0.8944	-16.0102	-8.6848	4	0 0 0 0	-15.0085	-7.2373	-9.9603	-8.6791	-15.0085	QC'd by "Chem Div"
Inactive			0			1.5579	0.9997	-19.5854	-2.0513	4	0 0 0 1	-5.8527	-2.9594	-9.4187	-17.9878	-5.8527	QC'd by "Chem Div"
Inactive			0			0.9	0.9974	18	-20.2383	4	0 0 0 0	12.7737	-17.6986	-10.2115	1.1055	12.7737	QC'd by "Chem Div"
Inactive			0			1.8851	0.9998	-14.291	-6.7783	4	0 0 0 1	-6.726	-6.8986	-8.4505	-13.1591	-6.726	QC'd by "Chem Div"
Inactive			0			0.9	0.9901	-24.8053	-6.5569	4	0 0 0 0	-19.0044	-6.7141	-9.2211	-12.2131	-19.0044	QC'd by "Chem Div"
Inhibitor	10	25.7525	21	Partial curve; partial efficacy	-5	4.9549	0.9958	-34.5683	-8.8157	-2.2	0 0 0 0	-34.709	-9.7184	-7.7631	-13.3604	-34.709	QC'd by "Chem Div"
Inactive			0			0.5	0.7446	-13.2445	-2.1109	4	0 0 0 0	-9.3704	-2.5924	-6.2168	-4.8236	-9.3704	QC'd by "Chem Div"
Inactive			0			4.9549	0.8017	-7.4285	-18.0168	4	0 0 0 0	-7.4434	-13.764	-5.7738	-9.5578	-7.4434	QC'd by "Chem Div"
Activator	31.6228	49	0	Partial curve; high efficacy	-4.5	0.8	0.9998	65	114	2.1	0 0 0 1	118.3965	112.9568	110.0983	102.4909	118.3965	QC'd by "Chem Div"

477-84-9 靶点实验数据