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

来源：ChEMBL 靶标：Chaperonin GroEL

External ID: CHEMBL4392931

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2019
Volume: 29
Issue: 9
First Page: 1106
Last Page: 1112
DOI: 10.1016/j.bmcl.2019.02.028

Target ChEMBL ID: CHEMBL4296299
ChEMBL Target Name: 60 kDa chaperonin
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	Data Validity Comment
250	IC50	>	250000	nM	Outside typical range
153	IC50	=	153000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
103	IC50	=	103000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range
250	IC50	>	250000	nM	Outside typical range

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

来源：ChEMBL 靶标：10 kDa heat shock protein, mitochondrial

External ID: CHEMBL4392933

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: 2019
Volume: 29
Issue: 9
First Page: 1106
Last Page: 1112
DOI: 10.1016/j.bmcl.2019.02.028

Target ChEMBL ID: CHEMBL4106131
ChEMBL Target Name: HSP60/HSP10
ChEMBL Target Type: PROTEIN COMPLEX - Target is a defined protein complex, consisting of multiple subunits
Relationship Type: D - Direct protein target assigned
Confidence: Direct protein complex subunits assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
20	IC50	=	20000	nM
1.3	IC50	=	1300	nM
2.8	IC50	=	2800	nM
100	IC50	>	100000	nM
3.2	IC50	=	3200	nM
100	IC50	>	100000	nM
2.1	IC50	=	2100	nM
4.5	IC50	=	4500	nM
15	IC50	=	15000	nM
12	IC50	=	12000	nM
100	IC50	>	100000	nM
11	IC50	=	11000	nM
17	IC50	=	17000	nM
2.8	IC50	=	2800	nM
16	IC50	=	16000	nM
100	IC50	>	100000	nM
6.3	IC50	=	6300	nM
2.3	IC50	=	2300	nM
100	IC50	>	100000	nM
23	IC50	=	23000	nM

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

来源：ChEMBL 靶标：Co-chaperonin GroES

External ID: CHEMBL4392934

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: 2019
Volume: 29
Issue: 9
First Page: 1106
Last Page: 1112
DOI: 10.1016/j.bmcl.2019.02.028

Target ChEMBL ID: CHEMBL4106139
ChEMBL Target Name: GroEL/GroES
ChEMBL Target Type: PROTEIN COMPLEX - Target is a defined protein complex, consisting of multiple subunits
Relationship Type: D - Direct protein target assigned
Confidence: Direct protein complex subunits assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
56	IC50	=	56000	nM
4.7	IC50	=	4700	nM
2	IC50	=	2000	nM
6.2	IC50	=	6200	nM
0.57	IC50	=	570	nM
178	IC50	=	178000	nM	Outside typical range
0.59	IC50	=	590	nM
18	IC50	=	18000	nM
2.5	IC50	=	2500	nM
0.49	IC50	=	490	nM
250	IC50	>	250000	nM	Outside typical range
5.2	IC50	=	5200	nM
66	IC50	=	66000	nM
13	IC50	=	13000	nM
30	IC50	=	30000	nM
2.4	IC50	=	2400	nM
0.29	IC50	=	290	nM
0.58	IC50	=	580	nM
250	IC50	>	250000	nM	Outside typical range
4	IC50	=	4000	nM

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

来源：ChEMBL 靶标：Co-chaperonin GroES

External ID: CHEMBL4392935

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: 2019
Volume: 29
Issue: 9
First Page: 1106
Last Page: 1112
DOI: 10.1016/j.bmcl.2019.02.028

Target ChEMBL ID: CHEMBL4106139
ChEMBL Target Name: GroEL/GroES
ChEMBL Target Type: PROTEIN COMPLEX - Target is a defined protein complex, consisting of multiple subunits
Relationship Type: D - Direct protein target assigned
Confidence: Direct protein complex subunits assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
21	IC50	=	21000	nM
1.4	IC50	=	1400	nM
2.2	IC50	=	2200	nM
75	IC50	=	75000	nM
0.9	IC50	=	900	nM
100	IC50	>	100000	nM
1.3	IC50	=	1300	nM
7.3	IC50	=	7300	nM
9	IC50	=	9000	nM
6	IC50	=	6000	nM
100	IC50	>	100000	nM
8.5	IC50	=	8500	nM
24	IC50	=	24000	nM
4.3	IC50	=	4300	nM
13	IC50	=	13000	nM
100	IC50	>	100000	nM
3.8	IC50	=	3800	nM
0.36	IC50	=	360	nM
100	IC50	>	100000	nM
15	IC50	=	15000	nM

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

来源：24565 靶标：N/A

External ID: ERK5 transcriptional activity-HTS

Protocol: Stable cells plated on a 384-well plate (2500 cells/well) were treated with test compounds at the concentration of 5 muM for 18 hrs. The level of luciferase activity was assayed using a
Luciferase kit (Promega corporation, Madison, WI) and a series of positive and negative control compounds were used as references.

Comment:

Luciferase activity (AU)
104
108
64
28
100
152
176
52
124
44
60
60
32
96
60
144
28
64
84
44

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

来源：ChEMBL 靶标：Solute carrier organic anion transporter family member 2B1

External ID: CHEMBL5260630

Protocol: N/A

Comment: Journal: RSC Med Chem
Year: 2023
Volume: 14
Issue: 5
First Page: 890
Last Page: 898
DOI: 10.1039/d3md00078h

Target ChEMBL ID: CHEMBL1743124
ChEMBL Target Name: Solute carrier organic anion transporter family member 2B1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	40	%
Inhibition	=	40	%
Inhibition	<	20	%
Inhibition	=	40	%
Inhibition	=	20	%
Inhibition	=	40	%
Inhibition	=	20	%
Inhibition	=	40	%
Inhibition	<	20	%
Inhibition	=	40	%
Inhibition	<	20	%
Inhibition	<	20	%
Inhibition	<	20	%
Inhibition	>=	80	%
Inhibition	=	20	%
Inhibition	=	20	%
Inhibition	<	20	%
Inhibition	=	40	%
Inhibition	<	20	%
Inhibition	<	20	%

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：ChEMBL 靶标：Solute carrier organic anion transporter family member 2B1

External ID: CHEMBL5260629

Protocol: N/A

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

Journal: RSC Med Chem
Year: 2023
Volume: 14
Issue: 5
First Page: 890
Last Page: 898
DOI: 10.1039/d3md00078h

Target ChEMBL ID: CHEMBL1743124
ChEMBL Target Name: Solute carrier organic anion transporter family member 2B1
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
5.24807	IC50	=	5248.07	nM
7.3	IC50	=	7300	nM
7.24436	IC50	=	7244.36	nM
21	IC50	=	21000	nM
20.893	IC50	=	20892.96	nM
28.7	IC50	=	28700	nM
28.8403	IC50	=	28840.32	nM
29	IC50	=	29000	nM
28.8403	IC50	=	28840.32	nM
6.7	IC50	=	6700	nM
6.76083	IC50	=	6760.83	nM
40.9	IC50	=	40900	nM
40.738	IC50	=	40738.03	nM
3.9	IC50	=	3900	nM
3.89045	IC50	=	3890.45	nM
47.2	IC50	=	47200	nM
46.7735	IC50	=	46773.51	nM
79.6	IC50	=	79600	nM
79.4328	IC50	=	79432.82	nM
0.35	IC50	=	350	nM

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：Solute carrier organic anion transporter family member 2B1

External ID: CHEMBL5260631

Protocol: N/A

Comment: Journal: RSC Med Chem
Year: 2023
Volume: 14
Issue: 5
First Page: 890
Last Page: 898
DOI: 10.1039/d3md00078h

Target ChEMBL ID: CHEMBL1743124
ChEMBL Target Name: Solute carrier organic anion transporter family member 2B1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%
Inhibition	>	40	%

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

来源：23265 靶标：IucA Synthetase from hypervirulent Klebsiella pneumoniae hvKP1

External ID: IucA Pilot Assay Spectrum Library

Protocol: A solution containing 55.6 mM HEPES pH 7.5, 0.11% Tween 20, 16.7 mM MgCl2, 55.6 mM hydroxylamine, 55.6 microM ATP, 55.6 microM citrate, and 0.28 U/mL IPP was dispensed (45 microL) into clear polystyrene microplates (Corning, Inc.) using a BioTek MicroFlo dispenser.

Next, 40 nL of test compounds (10 mM in DMSO, 8 microM final concentration) were transferred from deep-well blocks to the reaction solution using a stainless-steel pin tool operated by a robotic workstation (JANUS, PerkinElmer, Waltham, MA). The IucA-catalyzed reaction was initiated by adding 5 microL of 3 microM IucA in 25 mM HEPES, 75 mM NaCl, and 0.1 mM TCEP at pH 7.5.

The reactions were allowed to proceed for 30 min at room temperature before being quenched by dispensing (microFill, BioTek) 13 microL of MG developing solution, containing 1.0 mg/mL MG oxalate, 1.5% (w/v) ammonium molybdate, 0.15% (v/v) Tween 20, and 4.7 N sulfuric acid. After allowing the assay color to develop/stabilize for 30 min, the absorbance at 620 nm was measured (EnVision 2103 Multilabel Microplate Reader, PerkinElmer).

Average positive controls from 24 wells with no test compound and average negative controls from 8 wells with no enzyme were calculated. Dynamic range was calculated by difference between Avg Pos Control and Avg Neg Control. Percent inhibition was calculated by the ratio of (Avg. Pos. Ctrl - Sample OD) to Dynamic Range.

Comment: Protein Target is
IucA

EMB09144
574 aa
G057_19877
Klebsiella pneumoniae hvKP1

Active compounds were defined by <80% activity at 8 microM screening concentration.

OD	%Activity	384ID
1.054	109.579307687748	5A04
1.048	108.512388121629	5A05
1.085	115.091725446032	5A06
1.154	127.361300456404	5A07
1.12	121.315422915061	5A08
1.115	120.426323276629	5A09
1.126	122.382342481181	5A11
1.154	127.361300456404	5A12
1.138	124.516181613419	5A13
1.17	130.206419299389	5A14
1.155	127.539120384091	5A16
1.128	122.737982336554	5A17
1.156	127.716940311778	5A18
1.053	109.401487760062	5A19
1.052	109.223667832375	5A20
1.067	111.890966747673	5A21
1.032	105.667269278644	5A22
1.062	111.001867109241	5B03
1.091	116.158645012151	5B06
1.108	119.181583782823	5B08

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

来源：11924 靶标：N/A

External ID: CGM data for Cell Systems paper Dec 2015

Protocol: Yeast strains and Media:
All S. cerevisiae deletion strains were obtained from the Euroscarf deletion collection. The wild type parental strain for this collection is BY 4741 MATa his31 leu20 met150 ura30. An isogenic pdr1pdr3 strain (MT2481) was created using PDR1::nat and PDR::URA3 deletion cassettes. All strains were grown and screened in synthetic complete (SC) medium with 2% glucose.

Handling:
Strains were seeded at 50,000 cells per well in a volume of 100 L in 96 well plates followed by addition of 2 L of 1 mM compound stock for final concentration of 20 M. Screens were conducted in technical duplicate using a Biomek FX liquid handling workstation with an integrated stacker carousel. DMSO solvent only controls and 10 uM cycloheximide positive controls were seeded in columns 1 and 12 of each assay plate. Plates were incubated at 30 C without shaking for approximately 18 h or until culture saturation was achieved for the solvent controls. Cultures were resuspended by shaking on the robotic platform prior to reading OD600 values on either Tecan M1000 or Tecan Sunrise plate readers.

Analysis procedure:
All data was subjected to the following workflow:
1. Consistent spatial effects on growth across plates were corrected by Lowess regression using an empirically estimated sliding window of 1/3 and normalized based on plate median.
2. If more than 30% of compounds were active within a plate, data was normalized to DMSO controls.
3. Median normalization was applied to all plates and experiments.
4. Z-factors for growth inhibition were calculated using the median and the interquartile range (IQR) by fitting a normal distribution with N(1,IQR) to the experimental data. In addition, we calculated the Z-factor, percent inhibition and normalized OD values for manual validation.
5. Data points with high variation between replicates (> 3 MAD) were removed as inconsistent outliers.

BioAssay submission file header:

Pubchem_ext_datasource_regid: compound identifier used in on chemgrid.org/cgm
Orf yeast gene deletion (open reading frame)
Sym# yeast gene deletion gene symbol
Raw OD read 1 first replicate
Raw OD read 2 second replicate
Normalized OD average normalized read based on workflow described above
Z_score Z-Score calculated based on kernel density distribution from normalized average reads per screen
P_value p-value calculated based on kernel density distribution calculated from average reads per screen
Non replicate test for non-replicates between first and second replicate
Pubchem_activity_outcome pubchem activity outcome
Cryptagen if compound identifier fulfilled cryptagen rule of activity in at least 4 and not more than 2/3rds of screens per library
Bioactivity sensitive if compound decreases fitness or resistant if compound increases fitness compared to negative control

Comment:

orf	sym	raw OD read 1	raw OD read 2	normalized OD average	z_score	p_value	cryptagen
YMR263W	SAP30	0.8109	0.8241	1.00792	0.676525	0.251267	0
YMR263W	SAP30	0.7074	0.7045	0.999472	-0.0270066	0.438533	0
YMR263W	SAP30	0.7132	0.8281	1.01796	0.622507	0.272346	1
YMR263W	SAP30	0.8097	0.7087	1.00875	0.761485	0.226416	0
YMR263W	SAP30	0.6981	0.8259	1.0105	0.374462	0.354279	0
YMR263W	SAP30	0.8085	0.7063	1.00502	0.437036	0.331931	0
YMR263W	SAP30	0.6535	0.6897	0.990762	-0.328328	0.371394	0
YMR263W	SAP30	0.8133	0.6941	1.00717	0.598889	0.290952	0
YMR263W	SAP30	0.6867	0.8019	0.976773	-0.824746	0.205247	0
YMR263W	SAP30	0.7836	0.6862	0.991018	-0.771634	0.220389	0
YMR263W	SAP30	0.5995	0.6139	0.893377	-3.80387	0.000378032	1
YMR263W	SAP30	0.6271	0.8094	0.962532	-1.30683	0.107741	0
YMR263W	SAP30	0.6878	0.6957	0.980366	-0.684868	0.249934	0
YMR263W	SAP30	0.6868	0.6962	0.978746	-0.741689	0.232811	0
YMR263W	SAP30	0.6541	0.6484	0.937529	-2.23241	0.020073	1
YMR263W	SAP30	0.8121	0.8259	1.00972	0.830941	0.205153	0
YMR263W	SAP30	0.6816	0.6968	1.00208	0.0681669	0.45957	0
YMR263W	SAP30	0.7058	0.7983	0.990309	-0.360795	0.366558	0
YMR263W	SAP30	0.7873	0.8034	0.980792	-1.66055	0.0499532	0
YMR263W	SAP30	0.6917	0.7012	0.997639	-0.0875704	0.465208	1

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4392928

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: 2019
Volume: 29
Issue: 9
First Page: 1106
Last Page: 1112
DOI: 10.1016/j.bmcl.2019.02.028

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
63	IC50	>	63000	nM
18	IC50	=	18000	nM
6.2	IC50	=	6200	nM
63	IC50	>	63000	nM
3	IC50	=	3000	nM
63	IC50	>	63000	nM
63	IC50	>	63000	nM
63	IC50	>	63000	nM
63	IC50	>	63000	nM
63	IC50	>	63000	nM
63	IC50	>	63000	nM
47	IC50	=	47000	nM
63	IC50	>	63000	nM
24	IC50	=	24000	nM
63	IC50	>	63000	nM
63	IC50	>	63000	nM
63	IC50	>	63000	nM
16	IC50	=	16000	nM
63	IC50	>	63000	nM
63	IC50	>	63000	nM

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

来源：ChEMBL 靶标：Thiosulfate sulfurtransferase

External ID: CHEMBL4392929

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: 2019
Volume: 29
Issue: 9
First Page: 1106
Last Page: 1112
DOI: 10.1016/j.bmcl.2019.02.028

Target ChEMBL ID: CHEMBL4295835
ChEMBL Target Name: Thiosulfate sulfurtransferase
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
100	IC50	>	100000	nM
51	IC50	=	51000	nM
100	IC50	>	100000	nM
2.9	IC50	=	2900	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
0.12	IC50	=	120	nM
100	IC50	>	100000	nM
1	IC50	=	1000	nM
0.28	IC50	=	280	nM
100	IC50	>	100000	nM
57	IC50	=	57000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
0.83	IC50	=	830	nM
0.06	IC50	=	60	nM
7.3	IC50	=	7300	nM
100	IC50	>	100000	nM
2.3	IC50	=	2300	nM

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

来源：ChEMBL 靶标：Sialidase

External ID: CHEMBL1065350

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: 2009
Volume: 17
Issue: 19
First Page: 6816
Last Page: 6823
DOI: 10.1016/j.bmc.2009.08.036

Target ChEMBL ID: CHEMBL5189
ChEMBL Target Name: Sialidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
4.3	IC50	=	4300	nM
30.9	IC50	=	30900	nM
29.4	IC50	=	29400	nM
0.8	IC50	=	800	nM
39.3	IC50	=	39300	nM
55.5	IC50	=	55500	nM
6.1	IC50	=	6100	nM
40.6	IC50	=	40600	nM
56.9	IC50	=	56900	nM
39.1	IC50	=	39100	nM

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

来源：ChEMBL 靶标：Neuraminidase

External ID: CHEMBL1065351

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: 2009
Volume: 17
Issue: 19
First Page: 6816
Last Page: 6823
DOI: 10.1016/j.bmc.2009.08.036

Target ChEMBL ID: CHEMBL6135
ChEMBL Target Name: Neuraminidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
2.2	IC50	=	2200	nM
21.1	Ki	=	21100	nM
11.2	IC50	=	11200	nM
19.6	Ki	=	19600	nM
11	IC50	=	11000	nM
0.00159	IC50	=	1.59	nM
	Ki				Not Determined
34.4	IC50	=	34400	nM
33.8	Ki	=	33800	nM
38.4	IC50	=	38400	nM
33	Ki	=	33000	nM
7.7	Ki	=	7700	nM
2.6	IC50	=	2600	nM
53.8	Ki	=	53800	nM
46.9	IC50	=	46900	nM
32.7	Ki	=	32700	nM
31.7	IC50	=	31700	nM
14.1	Ki	=	14100	nM
10.3	IC50	=	10300	nM
59.4	Ki	=	59400	nM

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

来源：BindingDB 靶标：N/A

External ID: BindingDB_6826_1

Protocol: N/A

Comment: Compounds with any of Ki, IC50, Kd, or EC50 activity value <= 10uM are labeled as "Active".
If multiple measurements are available for a given compound, it is labeled as "Active" if any of the measurements meet the criterion. Activity values are checked in the order of Ki, IC50, Kd, and EC50. The first entry that meets the above activity threshold is used to determine "Standard Type", "Standard Relation", and "PubChem Standard Value". Otherwise, the first non-empty entry will be used to set those values.

Standard Type	PubChem Standard Value	IC50	Target Accession(s)	Ligand	Target
IC50	3.88	3880	Q96GD4	BDBM7459	Aurora kinase B
IC50	3.96	3960	Q96GD4	BDBM7460	Aurora kinase B
IC50	4.03	4030	Q96GD4	BDBM7462	Aurora kinase B
IC50	3.98	3980	Q96GD4	BDBM15236	Aurora kinase B
IC50	2.62	2620	Q96GD4	BDBM23408	Aurora kinase B
IC50	4.34	4340	Q96GD4	BDBM23409	Aurora kinase B
IC50	3.85	3850	Q96GD4	BDBM23411	Aurora kinase B
IC50	3.86	3860	Q96GD4	BDBM23414	Aurora kinase B
IC50	4.1	4100	Q96GD4	BDBM26655	Aurora kinase B
IC50	4.71	4710	Q96GD4	BDBM26658	Aurora kinase B
IC50	4.06	4060	Q96GD4	BDBM50009001	Aurora kinase B
IC50	9.8	9800	Q96GD4	BDBM50049391	Aurora kinase B
IC50	4.29	4290	Q96GD4	BDBM50187668	Aurora kinase B
IC50	3.98	3980	Q96GD4	BDBM50241084	Aurora kinase B
IC50	12.19	12190	Q96GD4	BDBM50242173	Aurora kinase B
IC50	7.39	7390	Q96GD4	BDBM50325674	Aurora kinase B
IC50	5.31	5310	Q96GD4	BDBM50338975	Aurora kinase B
IC50	29.37	29370	Q96GD4	BDBM50362884	Aurora kinase B
IC50	42.7	42700	Q96GD4	BDBM153263	Aurora kinase B
IC50	11.07	11070	Q96GD4	BDBM153264	Aurora kinase B

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: CHEMBL1225535

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2010
Volume: 20
Issue: 18
First Page: 5510
Last Page: 5513
DOI: 10.1016/j.bmcl.2010.07.068

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

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	87.8	%
Activity	=	81.5	%
Activity	=	85.2	%
Activity	=	77.2	%
Activity	=	69.9	%
Activity	=	84.9	%
Activity	=	79.5	%
Activity	=	52.5	%
Activity	=	85.7	%
Activity	=	79.9	%
Activity	=	87.4	%
Activity	=	87.1	%
Activity	=	79.9	%
Activity	=	58.3	%
Activity	=	88.1	%
Activity	=	85.4	%
Activity	=	88.8	%
Activity	=	58.8	%
Activity	=	86.5	%
Activity	=	69.3	%

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

来源：ChEMBL 靶标：Amyloid-beta precursor protein

External ID: CHEMBL3368553

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2014
Volume: 85
First Page: 228
Last Page: 234
DOI: 10.1016/j.ejmech.2014.07.095

Target ChEMBL ID: CHEMBL2487
ChEMBL Target Name: Amyloid-beta A4 protein
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
3	IC50	<	3000	nM
3	IC50	<	3000	nM
10	IC50	>	10000	nM
7.1	IC50	=	7100	nM
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：ChEMBL 靶标：Microtubule-associated protein tau

External ID: CHEMBL3368556

Protocol: N/A

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

Journal: Eur. J. Med. Chem.
Year: 2014
Volume: 85
First Page: 228
Last Page: 234
DOI: 10.1016/j.ejmech.2014.07.095

Target ChEMBL ID: CHEMBL1293224
ChEMBL Target Name: Microtubule-associated protein tau
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	IC50	<	3000	nM
3	IC50	<	3000	nM
10	IC50	>	10000	nM
10	IC50	>	10000	nM
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：ChEMBL 靶标：N/A

External ID: CHEMBL1066688

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2009
Volume: 17
Issue: 19
First Page: 6816
Last Page: 6823
DOI: 10.1016/j.bmc.2009.08.036

Standard Type	Standard Relation	Standard Value
Ratio CC50/EC50	>	7.03
Ratio CC50/EC50	=	1.9
Ratio CC50/EC50	>	16.22
Ratio CC50/EC50	=	1.6
Ratio CC50/EC50	>	48
Ratio CC50/EC50	>	4.85
Ratio CC50/EC50	=	7.8
Ratio CC50/EC50	>	4.12
Ratio CC50/EC50	>	10.24
Ratio CC50/EC50	>	3
Ratio CC50/EC50	=	12.77

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

来源：ChEMBL 靶标：Influenza A virus

External ID: CHEMBL1066686

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: 2009
Volume: 17
Issue: 19
First Page: 6816
Last Page: 6823
DOI: 10.1016/j.bmc.2009.08.036

Target ChEMBL ID: CHEMBL613740
ChEMBL Target Name: Influenza A virus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
103.1	EC50	=	103100	nM	Outside typical range
6.25	EC50	=	6250	nM
61.9	EC50	=	61900	nM
36.3	EC50	=	36300	nM
72.9	EC50	=	72900	nM
29.3	EC50	=	29300	nM
49.6	EC50	=	49600	nM
35.1	EC50	=	35100	nM
100	EC50	=	100000	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: CHEMBL1066687

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2009
Volume: 17
Issue: 19
First Page: 6816
Last Page: 6823
DOI: 10.1016/j.bmc.2009.08.036

Standard Type	Standard Relation	Standard Value
Ratio CC50/EC50	>	4.97
Ratio CC50/EC50	=	5.89
Ratio CC50/EC50	>	9.93
Ratio CC50/EC50	=	1.96
Ratio CC50/EC50	>	36.14
Ratio CC50/EC50	>	7.5
Ratio CC50/EC50	=	6.58
Ratio CC50/EC50	>	7.48
Ratio CC50/EC50	>	7.19
Ratio CC50/EC50	>	3.03
Ratio CC50/EC50	=	8.39

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：ChEMBL 靶标：MDCK

External ID: CHEMBL1065352

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2009
Volume: 17
Issue: 19
First Page: 6816
Last Page: 6823
DOI: 10.1016/j.bmc.2009.08.036

Target ChEMBL ID: CHEMBL614068
ChEMBL Target Name: MDCK
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
164.9	CC50	=	164900	nM
300	CC50	>	300000	nM
300	CC50	>	300000	nM
283	CC50	=	283000	nM
300	CC50	>	300000	nM
300	CC50	>	300000	nM
300	CC50	>	300000	nM
297.3	CC50	=	297300	nM
300	CC50	>	300000	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: 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：Influenza A virus

External ID: CHEMBL1066685

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: 2009
Volume: 17
Issue: 19
First Page: 6816
Last Page: 6823
DOI: 10.1016/j.bmc.2009.08.036

Target ChEMBL ID: CHEMBL613740
ChEMBL Target Name: Influenza A virus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
84	EC50	=	84000	nM
8.3	EC50	=	8300	nM
40	EC50	=	40000	nM
43	EC50	=	43000	nM
40.1	EC50	=	40100	nM
41.7	EC50	=	41700	nM
74.8	EC50	=	74800	nM
81.9	EC50	=	81900	nM
99.1	EC50	=	99100	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：15378 靶标：N/A

External ID: TELO_02

Protocol: HCT116 colorectal cancer cells are infected with Ad-hTR-mut and cytotoxicity is assessed 5-days post infection, measured by standard MTT assay. Ad-hTR-mut constructed using the Adeasy system (Agilent) and purified and quantified using Adeno-x purification and rapid titre kits (Clontech). Cells are seeded at 10000 cells per well and infected with 500pfu/cell in 96 well plates (Costar) then incubated for 48h prior to addition of compounds. Compounds were screened at 10uM in duplicate 2 days post-infection and MTT assay performed 3 days later at 5 days post-infection. A negative control adenovirus was included on every plate as a control for non-specific viral toxicity and all wells were expressed relative to untreated cells. Absorbance at 570nm was determined using a Molecular Devices spectramax plus instrument and analysed using SoftMax Pro software. Hits were taken to be compounds giving greater than 2.5-fold increase in absorbance indicating increased cell survival.

Comment: Target cell viability at time of assay was 30-50% after infection with this stock of Ad-hTR-mut. Compounds giving 2.5-fold increase in survival relative to this condition were taken to be hits.

PUBCHEM_CID	Average fold change at 10uM
2835245	2.37345151761089
5762732	2.36991761817046
273724	2.3633566237567
428044	2.36007795439464
4372721	2.35604391203318
3981587	2.35272774293471
5761810	2.33290828855493
2829606	2.31292518175006
5866141	2.30539893051177
2931161	2.27513175470908
1040370	2.27281433832202
2814240	2.26165663543268
6373007	2.25090778161813
673234	2.24926143067941
5190801	2.2419406617287
2835207	2.22660017924689
5280960	2.21063591324776
4655971	2.19507356532407
170475	2.19458458305062
2827343	2.18358659086153

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

来源：BindingDB 靶标：N/A

External ID: BindingDB_2989_1

Protocol: N/A

Comment: Compounds with any of Ki, IC50, Kd, or EC50 activity value <= 10uM are labeled as "Active".
If multiple measurements are available for a given compound, it is labeled as "Active" if any of the measurements meet the criterion. Activity values are checked in the order of Ki, IC50, Kd, and EC50. The first entry that meets the above activity threshold is used to determine "Standard Type", "Standard Relation", and "PubChem Standard Value". Otherwise, the first non-empty entry will be used to set those values.

Standard Type	PubChem Standard Value	IC50	Target Accession(s)	Ligand	Target
IC50	1.6	1600	P11309	BDBM7459	Serine/threonine-protein kinase pim-1
IC50	1.1	1100	P11309	BDBM7460	Serine/threonine-protein kinase pim-1
IC50	15	15000	P11309	BDBM7461	Serine/threonine-protein kinase pim-1
IC50	1.3	1300	P11309	BDBM7462	Serine/threonine-protein kinase pim-1
IC50	0.78	780	P11309	BDBM15236	Serine/threonine-protein kinase pim-1
IC50	0.34	340	P11309	BDBM23408	Serine/threonine-protein kinase pim-1
IC50	0.43	430	P11309	BDBM26655	Serine/threonine-protein kinase pim-1
IC50	0.65	650	P11309	BDBM26656	Serine/threonine-protein kinase pim-1
IC50	0.98	980	P11309	BDBM26657	Serine/threonine-protein kinase pim-1
IC50	2.7	2700	P11309	BDBM26658	Serine/threonine-protein kinase pim-1
IC50	4.52	4520	P11309	BDBM26659	Serine/threonine-protein kinase pim-1
IC50	4.6	4600	P11309	BDBM26660	Serine/threonine-protein kinase pim-1
IC50	7.8	7800	P11309	BDBM26661	Serine/threonine-protein kinase pim-1
IC50	8.3	8300	P11309	BDBM26662	Serine/threonine-protein kinase pim-1
IC50	12.5	12500	P11309	BDBM26663	Serine/threonine-protein kinase pim-1
IC50	22	22000	P11309	BDBM26665	Serine/threonine-protein kinase pim-1
IC50	60.2	60200	P11309	BDBM26666	Serine/threonine-protein kinase pim-1
IC50	107	107000	P11309	BDBM26667	Serine/threonine-protein kinase pim-1

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：NCGC 靶标：

External ID: epac2-inhibitor-v2

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

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

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

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL980160

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 1999
Volume: 62
Issue: 3
First Page: 441
Last Page: 444
DOI: 10.1021/np980431j

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Activity	>	20	%
Activity				Non-toxic
Activity	>	20	%
Activity				Non-toxic
Activity				Non-toxic
Activity				Non-toxic
Activity				Non-toxic
Activity				Non-toxic
Activity	>	20	%
Activity				Non-toxic
Activity				Non-toxic
Activity				Non-toxic
Activity	>	20	%
Activity	>	20	%
Activity				Non-toxic
Activity	>	20	%
Activity	>	20	%
Activity				Non-toxic
Activity				Non-toxic
Activity	>	20	%

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

来源：23209 靶标：N/A

External ID: UIHTS20180925

Protocol: Assay overview:
The purpose of this assay is to identify test compounds that differentially kill either epithelial cells or mesenchymal cells, critical components of EMT. The PC-3E+ and TEM4-18 cell lines, characterized as epithelial cells and mesenchymal cells respectively, were established in Henry Lab (Ref 1). For potential discriminative modulators of EMT, the two cells lines were labeled with GFP and mCherry respectively, and co-cultured together to eliminate those hits that non-discriminatingly kill both epithelial cells and mesenchymal cells by cytotoxicity irrelevant to the EMT properties.
Protocol for the EMT project:
The primary screening data were generated as described in HTS assay protocol table (Ref 2).

Table 1: HTS assay protocol table
Step Parameter Value Description
1. Plate cells 200 uL By MultiFlo. PC3E GFP 2,000 cells/ well and TEM418 mCherry 2,000 cells/well (1:1). Overnight incubation
2. Remove media Flip the plate
3. Add fresh media 150 uL By MultiFlo
4. Controls 200 uL C01-H01, C12 -H12, Hygromycin dose response from H to C were positive control. Wells A01, B01, A12 and B12 were negative control
5. Library 50 uL MSSP library 1 uM final from middle plate in full media
6. Incubation 72 hrs 37 C and 5% CO2
7. Assay readout GFP and mCherry channel imaging Perkin Elmer Operetta high content imaging system, with Harmony image analysis software.
8. Image analysis Green cells and Read cells counting Normalized to the average cell number of well B1 and B12 (no inhibition of cell viability) controls on each plate to get relative cell viability for each well.
9. Hit selection 11 hits The hit criteria for preferential cell killing are compounds that Redcells_Normalized is lower or equal 0.41, GreenCells_Normalized is higher or equal
0.55, RedCells/GreenCells_Normalized ratio is lower or equal 0.65, and Non-fluorescent by itself for Red cell killing OR Greencells_Normalized is
lower or equal 0.41, RedCells_Normalized is higher or equal 0.46, RedCells/GreenCells_Normalized ratio is higher or equal 1.8 and Non-fluorescent
by itself for Green cell killing.

The primary screening data (imaging data) were translated into Green or Red cell numbers in each well in the data file.

Comment: Preferential killing compounds are considered as active hits (score of 100) when meeting one of two groups of criteria:

1. Compounds that Redcells_Normalized is lower or equal 0.41, GreenCells_Normalized is higher or equal 0.55, RedCells/GreenCells_Normalized ratio is lower or equal 0.65, and Non-fluorescent by itself for Red cell killing.

OR

2. Greencells_Normalized is lower or equal 0.41, RedCells_Normalized is higher or equal 0.46, RedCells/GreenCells_Normalized ratio is higher or equal 1.8 and Non-fluorescent by itself for Green cell killing.

No. of GreenCells	No. of RedCells	GreenCells_Normalized	RedCells_Normalized	RedCells/GreenCells_Normalized
1789	1180	0.88	1.08	1.22
1961	1081	0.97	0.99	1.02
1876	1291	0.93	1.18	1.27
2244	1094	1.11	1	0.9
2275	1210	1.12	1.11	0.98
1995	1398	0.98	1.28	1.3
2123	1293	1.05	1.18	1.13
2281	1227	1.13	1.12	1
1964	1090	0.97	1	1.03
2110	1295	1.04	1.18	1.14
2342	1361	1.16	1.24	1.08
2014	1316	0.99	1.2	1.21
2021	1270	1	1.16	1.16
2160	1287	1.07	1.18	1.1
2022	1197	1	1.09	1.1
1798	1082	0.89	0.99	1.11
1938	1199	1.08	1.06	0.98
2000	1260	1.12	1.11	0.99
1971	1201	1.1	1.06	0.96
2100	1130	1.17	1	0.85

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：N/A

External ID: CHEMBL1826758

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2011
Volume: 21
Issue: 18
First Page: 5328
Last Page: 5330
DOI: 10.1016/j.bmcl.2011.07.008

Standard Type	Standard Relation	Standard Value	Standard Units
EC50	=	4.8	ug
EC50	=	14.4	ug
EC50	>	100	ug
EC50	=	24	ug
EC50	=	14.6	ug
EC50	=	12.5	ug
EC50	=	3.8	ug
EC50	=	97	ug
EC50	=	10.5	ug
EC50	=	26.2	ug
EC50	=	15.5	ug
EC50	>	100	ug
EC50	=	5.5	ug
EC50	=	25.5	ug
EC50	=	10.6	ug
EC50	=	16	ug

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

来源：ChEMBL 靶标：Monocyte

External ID: CHEMBL980159

Protocol: N/A

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

Journal: J Nat Prod
Year: 1999
Volume: 62
Issue: 3
First Page: 441
Last Page: 444
DOI: 10.1021/np980431j

Target ChEMBL ID: CHEMBL614076
ChEMBL Target Name: Monocyte
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	Data Validity Comment
	Activity				Not Active
	Activity				Not Active
	Activity				Not Active
	Activity				Not Active
166	IC50	=	166000	nM		Outside typical range
	Activity				Not Active
20	IC50	=	20000	nM
	Activity				Not Active
	Activity				Not Active
	Activity				Not Active
10	IC50	=	10000	nM
5	IC50	=	5000	nM
22	IC50	=	22000	nM
10	IC50	=	10000	nM
22	IC50	=	22000	nM
30	IC50	=	30000	nM
5	IC50	=	5000	nM
47	IC50	=	47000	nM
20	IC50	=	20000	nM
	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：3T3-L1

External ID: CHEMBL1777105

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2011
Volume: 19
Issue: 9
First Page: 2835
Last Page: 2841
DOI: 10.1016/j.bmc.2011.03.040

Target ChEMBL ID: CHEMBL614510
ChEMBL Target Name: 3T3-L1
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	=	34.6	%
Activity	=	4.9	%
Activity	=	-4.3	%
Activity	=	6.5	%
Activity	=	-7.7	%
Activity	=	5.8	%
Activity	=	-5	%
Activity	=	5.1	%
Activity	=	3.4	%
Activity	=	9.6	%
Activity	=	13.7	%
Activity	=	-6.8	%
Activity	=	26.2	%
Activity	=	3.4	%
Activity	=	-2.4	%
Activity	=	5.9	%
Activity	=	-6.4	%
Activity	=	-3.8	%
Activity	=	-3.9	%
Activity	=	9	%

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

来源：ChEMBL 靶标：3T3-L1

External ID: CHEMBL1777104

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2011
Volume: 19
Issue: 9
First Page: 2835
Last Page: 2841
DOI: 10.1016/j.bmc.2011.03.040

Target ChEMBL ID: CHEMBL614510
ChEMBL Target Name: 3T3-L1
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	=	35.8	%
Activity	=	4.5	%
Activity	=	-4.3	%
Activity	=	2	%
Activity	=	-5.2	%
Activity	=	7	%
Activity	=	1.6	%
Activity	=	-1.9	%
Activity	=	1.2	%
Activity	=	7.8	%
Activity	=	12.2	%
Activity	=	-2.6	%
Activity	=	17.7	%
Activity	=	7.5	%
Activity	=	4.1	%
Activity	=	6.2	%
Activity	=	3.9	%
Activity	=	-9.5	%
Activity	=	-8.1	%
Activity	=	4.5	%

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

来源：ChEMBL 靶标：Co-chaperonin GroES

External ID: CHEMBL4392938

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2019
Volume: 29
Issue: 9
First Page: 1106
Last Page: 1112
DOI: 10.1016/j.bmcl.2019.02.028

Target ChEMBL ID: CHEMBL4106139
ChEMBL Target Name: GroEL/GroES
ChEMBL Target Type: PROTEIN COMPLEX - Target is a defined protein complex, consisting of multiple subunits
Relationship Type: D - Direct protein target assigned
Confidence: Direct protein complex subunits assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	100	%
Inhibition	=	72	%
Inhibition	=	66	%
Inhibition	=	98	%
Inhibition	=	99	%
Inhibition	=	96	%
Inhibition	=	98	%
Inhibition	=	81	%
Inhibition	=	98	%
Inhibition	=	100	%
Inhibition	=	99	%
Inhibition	=	99	%
Inhibition	=	89	%
Inhibition	=	102	%
Inhibition	=	94	%
Inhibition	=	79	%
Inhibition	=	49	%
Inhibition	=	96	%
Inhibition	=	99	%
Inhibition	=	97	%

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

来源：ChEMBL 靶标：Co-chaperonin GroES

External ID: CHEMBL4392939

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2019
Volume: 29
Issue: 9
First Page: 1106
Last Page: 1112
DOI: 10.1016/j.bmcl.2019.02.028

Target ChEMBL ID: CHEMBL4106139
ChEMBL Target Name: GroEL/GroES
ChEMBL Target Type: PROTEIN COMPLEX - Target is a defined protein complex, consisting of multiple subunits
Relationship Type: D - Direct protein target assigned
Confidence: Direct protein complex subunits assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	98	%
Inhibition	=	86	%
Inhibition	=	85	%
Inhibition	=	66	%
Inhibition	=	89	%
Inhibition	=	101	%
Inhibition	=	101	%
Inhibition	=	94	%
Inhibition	=	100	%
Inhibition	=	99	%
Inhibition	=	101	%
Inhibition	=	77	%
Inhibition	=	62	%
Inhibition	=	100	%
Inhibition	=	93	%
Inhibition	=	65	%
Inhibition	=	87	%
Inhibition	=	80	%
Inhibition	=	101	%
Inhibition	=	98	%

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

来源：The Scripps Research Institute Molecular Screening Center 靶标：N/A

External ID: FBW7_ACT_ALPHA_1536_1X%ACT PRUN

Protocol: Assay Overview:
FBW7 assay principle. In this assay, either mutant or wild type (w.t.) FBW7 interact with phosphorylated cyclin E peptide (cycE~P), which will bring donor and acceptor beads into close proximity. Laser excitation of the donor beads converts oxygen to an excited singlet state. Reaction of the singlet oxygen with the acceptor beads further activates a chemiluminescence/fluorescence reaction within the same bead resulting in emitted light at 520-620 nm. Small molecule activators that enhance the mutant FBW7 interaction with the cycE~P decrease the distance of the acceptor beads, thus leading to increased signal being emitted signal.
Protocol Summary:
There are six steps in this 1536 well assay format which are listed in order. First, 2.5uL/well of a 2X working solution containing RLFbw7 [12.5nM final], Cyclin E peptide [12.5nM final], and Ni beads [5ug/mL final], in assay buffer (25mM Tris-HCl pH 7.4 + 100mM NaCl, 0.1% Tween-20, 5mM ?-Mercaptoethanol and 0.05% BSA) was dispensed into columns 1-44. Then 2.5uL/well of a 2X working solution containing WTFbw7 [12.5nM final], Cyclin E peptide [12.5nM final], and Ni beads [5ug/mL final], in assay buffer was dispensed into columns 45-48. Using the pintool transfer device 134nL of compound or control was added to each well. This achieved a nominal screening concentration of 26.1uM and 2.6% DMSO concentration. This was followed by the addition of SA beads to all wells at 5ug/mL final concentration in assay buffer. The assay was then incubated for 20 hours in a temperature controlled 25C environment followed by Alphascreen detection using the PerkinElmer EnVision.

The percent activation for each compound was calculated as follows:

100 *( ( Test_Compound - Median_Low_Control ) / ( Median_High_Control - Median_Low_Control ) )
Where:
Test_Compound is defined as wells containing RLFbw7 (mutant), cyclin E peptide and Nickel acceptor beads in the presence of test compound
High_Control is defined as wells containing WTFbw7 (wild type), cyclin E peptide and Nickel acceptor beads
Low_Control is defined as the median of the wells containing DMSO, RLFbw7 (mutant), cyclin E peptide and Nickel acceptor beads
PubChem Activity Outcome and Score:

A mathematical algorithm was used to determine active compounds. Two values were calculated: (1) the average percent activation of all compounds tested for the screen, and (2) three times their standard deviation. The sum of these two values was used as a cutoff parameter, i.e. any compound that exhibited greater percent activation than the cutoff parameter (1.85% in the case here) was declared active.
The reported PubChem Activity Score has been normalized to 100% observed primary inhibition. Negative % inhibition values are reported as activity score zero.
The activity score range for active compounds is 100-1, for inactive 1-0.
List of Reagents:
Ni Beads- PerkinEmer Lifesciences Cat#6760619R
RLFbw7-Assay Provider
WTFbw7-Assay Provider
Cyclin E peptide-Assay Provider
5M NaCl- Sigma Cat# S6546-1L
Tween20- Fisher Cat# BP337
Tris 1M pH7.4 Research Organics Cat# 9686T
BSA-Sigma Cat#A7030
?-Mercaptoethanol-SigmaM6250
1536-well plates (Corning, part 7254)

Comment: Due to the size of the Scripps Molecular Screening Center compound library, this assay may have been run as two or more separate campaigns, each campaign testing a unique set of compounds. All data reported were normalized on a per-plate basis. Possible artifacts of this assay can include, but are not limited to: dust or lint located in or on wells of the microtiter plate, compounds that modulate well fluorescence. All test compound concentrations reported above and below are nominal; the specific test concentration(s) for a particular compound may vary based upon the actual sample provided by the Scripps Molecular Screening Center.

Inhibition at 26.1 uM
1.22
1.22
1.22
1.22
1.21
1.21
1.21
1.21
1.21
1.21
1.21
1.21
1.21
1.21
1.21
1.21
1.21
1.21
1.21
1.21

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

来源：ChEMBL 靶标：BDNF/NT-3 growth factors receptor

External ID: CHEMBL1806228

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2010
Volume: 53
Issue: 23
First Page: 8274
Last Page: 8286
DOI: 10.1021/jm101206p

Target ChEMBL ID: CHEMBL1795111
ChEMBL Target Name: BDNF/NT-3 growth factors 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	%	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: CHEMBL2026691

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2012
Volume: 52
First Page: 33
Last Page: 43
DOI: 10.1016/j.ejmech.2012.03.002

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM
50	CC50	>	50000	nM

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

来源：ChEMBL 靶标：Hepacivirus hominis

External ID: CHEMBL2026689

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2012
Volume: 52
First Page: 33
Last Page: 43
DOI: 10.1016/j.ejmech.2012.03.002

Target ChEMBL ID: CHEMBL379
ChEMBL Target Name: Hepatitis C virus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
19.8	EC50	=	19800	nM
4.7	EC50	=	4700	nM
20.8	EC50	=	20800	nM
36.3	EC50	=	36300	nM
46.9	EC50	=	46900	nM
36.1	EC50	=	36100	nM
33.1	EC50	=	33100	nM
23.3	EC50	=	23300	nM
32.2	EC50	=	32200	nM
47	EC50	=	47000	nM
38.5	EC50	=	38500	nM
15.5	EC50	=	15500	nM
12.7	EC50	=	12700	nM

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

来源：ChEMBL 靶标：3T3-L1

External ID: CHEMBL1777107

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2011
Volume: 19
Issue: 9
First Page: 2835
Last Page: 2841
DOI: 10.1016/j.bmc.2011.03.040

Target ChEMBL ID: CHEMBL614510
ChEMBL Target Name: 3T3-L1
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	=	-7.7	%
Activity	=	-19.2	%
Activity	=	13.4	%
Activity	=	-37.2	%
Activity	=	3.9	%
Activity	=	-10.3	%
Activity	=	1	%
Activity	=	6.3	%
Activity	=	16.6	%
Activity	=	5.3	%
Activity	=	-10.9	%
Activity	=	27.4	%
Activity	=	-88.1	%
Activity	=	-2.7	%
Activity	=	3.7	%
Activity	=	-41.3	%
Activity	=	-19.5	%
Activity	=	-5.7	%
Activity	=	-1.7	%
Activity	=	-31.6	%

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

来源：ChEMBL 靶标：3T3-L1

External ID: CHEMBL1777106

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2011
Volume: 19
Issue: 9
First Page: 2835
Last Page: 2841
DOI: 10.1016/j.bmc.2011.03.040

Target ChEMBL ID: CHEMBL614510
ChEMBL Target Name: 3T3-L1
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	=	28.1	%
Activity	=	7	%
Activity	=	-17.6	%
Activity	=	8.5	%
Activity	=	-21.8	%
Activity	=	3	%
Activity	=	-10.3	%
Activity	=	2.5	%
Activity	=	4.3	%
Activity	=	19.2	%
Activity	=	17.1	%
Activity	=	-5.2	%
Activity	=	27	%
Activity	=	6.3	%
Activity	=	-8.8	%
Activity	=	0.3	%
Activity	=	-14.2	%
Activity	=	-10.2	%
Activity	=	-1.5	%
Activity	=	14.8	%

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：ChEMBL 靶标：Polyprotein II

External ID: CHEMBL3047467

Protocol: N/A

Comment: Journal: Med Chem Res
Year: 2012
Volume: 21
Issue: 5
First Page: 559
Last Page: 567
DOI: 10.1007/s00044-011-9570-z

Target ChEMBL ID: CHEMBL4214
ChEMBL Target Name: Avian myoblastosis virus polyprotein II
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	95	%
Inhibition	=	41.4	%
Inhibition	=	13.6	%
Inhibition	=	36.8	%
Inhibition	=	40.5	%
Inhibition	=	72.6	%
Inhibition	=	64.6	%
Inhibition	=	45.9	%
Inhibition	=	99.4	%
Inhibition	=	23.3	%
Inhibition	=	98.4	%
Inhibition	=	82.5	%
Inhibition	=	42.1	%
Inhibition	=	68.1	%
Inhibition	=	9.2	%
Inhibition	=	50.8	%
Inhibition	=	21.3	%
Inhibition	=	50.9	%
Inhibition	=	34.9	%
Inhibition	=	54.8	%

489-35-0 靶点实验数据