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

来源：ChEMBL 靶标：Carbonic anhydrase 3

External ID: CHEMBL970752

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: 2008
Volume: 18
Issue: 15
First Page: 4303
Last Page: 4307
DOI: 10.1016/j.bmcl.2008.06.075

Target ChEMBL ID: CHEMBL2885
ChEMBL Target Name: Carbonic anhydrase III
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
35.9	Ka	=	35.9	uM
1.03	Ka	=	1.03	uM
1.1	Ka	=	1.1	uM
36.4	Ka	=	36.4	uM
34.1	Ka	=	34.1	uM
34.7	Ka	=	34.7	uM
20.5	Ka	=	20.5	uM
19	Ka	=	19	uM
13.5	Ka	=	13.5	uM
1.12	Ka	=	1.12	uM
15.4	Ka	=	15.4	uM
28.7	Ka	=	28.7	uM
0.32	Ka	=	0.32	uM
0.091	Ka	=	0.091	uM
43.2	Ka	=	43.2	uM

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

来源：ChEMBL 靶标：Carbonic anhydrase 2

External ID: CHEMBL970751

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: 2008
Volume: 18
Issue: 15
First Page: 4303
Last Page: 4307
DOI: 10.1016/j.bmcl.2008.06.075

Target ChEMBL ID: CHEMBL205
ChEMBL Target Name: Carbonic anhydrase 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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
10.9	Ka	=	10.9	uM
34	Ka	=	34	uM
15	Ka	=	15	uM
96	Ka	=	96	uM
0.011	Ka	=	0.011	uM
0.013	Ka	=	0.013	uM
27	Ka	=	27	uM
12	Ka	=	12	uM
11.4	Ka	=	11.4	uM
43	Ka	=	43	uM
0.035	Ka	=	0.035	uM
7.8	Ka	=	7.8	uM
2.3	Ka	=	2.3	uM
0.19	Ka	=	0.19	uM
0.15	Ka	=	0.15	uM

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

来源：NCGC 靶标：N/A

External ID: SERCaMPGLuc-p1-antagonist

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

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

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

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

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

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

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

来源：ChEMBL 靶标：Carbonic anhydrase 4

External ID: CHEMBL970753

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: 2008
Volume: 18
Issue: 15
First Page: 4303
Last Page: 4307
DOI: 10.1016/j.bmcl.2008.06.075

Target ChEMBL ID: CHEMBL3729
ChEMBL Target Name: Carbonic anhydrase IV
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
7.3	Ka	=	7.3	uM
5.19	Ka	=	5.19	uM
7.13	Ka	=	7.13	uM
45	Ka	=	45	uM
25.1	Ka	=	25.1	uM
36.3	Ka	=	36.3	uM
37.1	Ka	=	37.1	uM
39.6	Ka	=	39.6	uM
15.3	Ka	=	15.3	uM
12.3	Ka	=	12.3	uM
49.3	Ka	=	49.3	uM
34.7	Ka	=	34.7	uM
24.9	Ka	=	24.9	uM
1.3	Ka	=	1.3	uM
0.079	Ka	=	0.079	uM

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：Carbonic anhydrase 1

External ID: CHEMBL970750

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: 2008
Volume: 18
Issue: 15
First Page: 4303
Last Page: 4307
DOI: 10.1016/j.bmcl.2008.06.075

Target ChEMBL ID: CHEMBL261
ChEMBL Target Name: Carbonic anhydrase I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.03	Ka	=	0.03	uM
26	Ka	=	26	uM
13	Ka	=	13	uM
0.09	Ka	=	0.09	uM
0.02	Ka	=	0.02	uM
0.07	Ka	=	0.07	uM
44	Ka	=	44	uM
41	Ka	=	41	uM
3.1	Ka	=	3.1	uM
0.09	Ka	=	0.09	uM
86	Ka	=	86	uM
4.9	Ka	=	4.9	uM
7.4	Ka	=	7.4	uM
0.14	Ka	=	0.14	uM
0.24	Ka	=	0.24	uM

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

来源：ChEMBL 靶标：Carbonic anhydrase 2

External ID: CHEMBL2156561

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: 2012
Volume: 22
Issue: 20
First Page: 6324
Last Page: 6327
DOI: 10.1016/j.bmcl.2012.08.088

Target ChEMBL ID: CHEMBL205
ChEMBL Target Name: Carbonic anhydrase 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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
10.9	KA	=	10.9	uM
34	KA	=	34	uM
15	KA	=	15	uM
0.011	KA	=	0.011	uM
0.013	KA	=	0.013	uM
11.4	KA	=	11.4	uM
43	KA	=	43	uM
0.035	KA	=	0.035	uM
7.8	KA	=	7.8	uM
2.3	KA	=	2.3	uM
0.19	KA	=	0.19	uM
0.15	KA	=	0.15	uM
0.087	KA	=	0.087	uM

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1044899

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2009
Volume: 44
Issue: 10
First Page: 3922
Last Page: 3929
DOI: 10.1016/j.ejmech.2009.04.018

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL2156562

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: 2012
Volume: 22
Issue: 20
First Page: 6324
Last Page: 6327
DOI: 10.1016/j.bmcl.2012.08.088

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.11	KA	=	0.11	uM
0.1	KA	=	0.1	uM
0.33	KA	=	0.33	uM
0.68	KA	=	0.68	uM
0.001	KA	=	0.001	uM
0.008	KA	=	0.008	uM
0.007	KA	=	0.007	uM
0.002	KA	=	0.002	uM
0.09	KA	=	0.09	uM
0.012	KA	=	0.012	uM
5.13	KA	=	5.13	uM
0.43	KA	=	0.43	uM
0.09	KA	=	0.09	uM
0.1	KA	=	0.1	uM
0.97	KA	=	0.97	uM
0.83	KA	=	0.83	uM

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

来源：IUPHAR-DB 靶标：HCA3 receptor (Hydroxycarboxylic acid receptors) [Homo sapiens]

External ID: 313_Human

Protocol: The International Union of Basic and Clinical Pharmacology/British Pharmacological Society (IUPHAR/BPS) Guide to PHARMACOLOGY Database (GtoPdb) uses expert subcommittees to collate peer-reviewed information from the published literature regarding individual protein targets, and describes the pharmacology, genetics, function and anatomy of each target. Its pages provide a richly curated overview of the pharmacology of receptors, ion channels, enzymes and other target types, which can be found by following the external link to the GtoPdb website.

Comment: The data collected focuses on ligands at human receptors. Data are provided at rat or mouse orthologues where there are significant species differences, or where data are not yet available at the human target.

Information on individual experimental protocols can be found in the primary references listed for each ligand.

Affinity data are expressed as pKi [-log(Ki)], pKd [-log(Kd)], pIC50 [-log(IC50)], pEC50 [-log(EC50)], pKB [-log(KB)], pA2 or as a micromolar concentration range. In most cases the original concentration can be found in the primary reference.

pEC50_min	pEC50_max	Type	Action	Reference (PubMed ID)
8.5	8.5	Agonist	Full agonist	19524438
4.7	5.2	Agonist	Full agonist	12522134,15929991,17358052,16389067
6.4	6.4	Agonist	Full agonist	16480258
5	5	Agonist	Full agonist	19237584
7.5	7.5	Agonist	Full agonist	17931863
5.1	5.1	Agonist	Full agonist	19561068
5.6	5.6	Agonist	Full agonist	19237584
5	5	Agonist	Full agonist	19237584
4	6.5	Agonist	Full agonist	12522134
6.7	6.7	Agonist	Full agonist	17358052

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: CHEMBL2156559

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2012
Volume: 22
Issue: 20
First Page: 6324
Last Page: 6327
DOI: 10.1016/j.bmcl.2012.08.088

Standard Type	Standard Relation	Standard Value	Standard Units
Kcat	=	1.4	10'7/s
Kcat	=	4.1	10'6/s

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

来源：ChEMBL 靶标：Carbonic anhydrase 1

External ID: CHEMBL2156560

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: 2012
Volume: 22
Issue: 20
First Page: 6324
Last Page: 6327
DOI: 10.1016/j.bmcl.2012.08.088

Target ChEMBL ID: CHEMBL261
ChEMBL Target Name: Carbonic anhydrase I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.03	KA	=	0.03	uM
26	KA	=	26	uM
13	KA	=	13	uM
0.02	KA	=	0.02	uM
0.07	KA	=	0.07	uM
3.1	KA	=	3.1	uM
0.09	KA	=	0.09	uM
86	KA	=	86	uM
4.9	KA	=	4.9	uM
7.4	KA	=	7.4	uM
0.14	KA	=	0.14	uM
0.24	KA	=	0.24	uM
0.34	KA	=	0.34	uM

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: TRND-SARS-CoV-2-cytotox-48hr

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1. Cells. Seed 1500 HEK293-ACE2 cells (Expi293F with stable expression of human ACE2) in 2 uL/well media (DMEM, 10% FBS, 1x L-glutamine, 1x Pen/Strep, 1 ug/ml puromycin) in white 1536-well assay plates (Greiner #782073).
2. Incubation. Incubate at 37 C with 5% CO2 overnight (~16 h).
3. Compounds. Dispense 23 nL/well compounds in DMSO via pin transfer.
4. Incubation. Incubate for 1 h at 37C 5% CO2.
5. Reagent. Dispense 2 uL/well of media (DMEM, 10% FBS, 1x L-glutamine, 1x Pen/Strep, 1 ug/ml puromycin).
6. Incubation. Incubate at for 48h at 37C 5% CO2
7. Reagent. Dispense 4 uL/well of ATPLite 1step luminescence assay reagent (PerkinElmer #6016739).
8. Incubation. Incubate for 15 min at room temperature.
9. Detection. Read luminescence signal (Viewlux plate reader, PerkinElmer). Data was normalized with wells containing cells as 100%, and wells without cells (media only control) as 0%.

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 cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.454 uM	Activity at 0.702 uM	Activity at 2.205 uM	Activity at 11.35 uM	Activity at 18.98 uM	Activity at 57.10 uM	Compound QC
Cytotoxic	2.5119	89.963	85	Complete curve; high efficacy	-5.6	2.4064	0.9988	-81.963	8	-1.1	0 0 0 0	-81.0256		4.3424	-26.1944		-82.8623	-81.0256	QC'd by MedChem Express
Cytotoxic	3.1623	94.5377	85	Complete curve; high efficacy	-5.5	4.5045	0.9999	-94.3225	0.2153	-1.1	0 0 0 0	-94.7013		-0.2373	-13.1526		-93.6408	-94.7013	QC'd by SIGMA
Cytotoxic	2.8184	94.817	85	Complete curve; high efficacy	-5.55	2.0479	0.9999	-95.8221	-1.005	-1.1	0 0 0 0	-95.0616		-6.2542	-35.3146		-94.5292	-95.0616	QC'd by APExBIO
Cytotoxic	2.8184	90.5207	85	Complete curve; high efficacy	-5.55	3.0654	0.9989	-88.5207	2	-1.1	0 0 0 0	-86.8835		0	-24.056		-89.9601	-86.8835	QC'd by MedChem Express
Cytotoxic	5.6234	96.9742	84	Complete curve; high efficacy	-5.25	4.095	1	-95.4742	1.5	-1.1	0 0 0 0	-95.8576		1.6559	0		-94.7507	-95.8576	QC'd by SynKinase
Cytotoxic	3.9811	96.1006	84	Complete curve; high efficacy	-5.4	4.5045	1	-95.1006	1	-1.1	0 0 0 0	-94.9108		0.5692	-4.2795		-94.8159	-94.9108	QC'd by Tocris
Cytotoxic	2.5119	77.6563	84	Complete curve; high efficacy	-5.6	2.0479	0.9997	-80.7421	-3.0858	-1.1	0 0 0 0	-80.0369	-5.0715		-39.0219	-77.613		-80.0369	QC'd by Microsource
Cytotoxic	7.9433	99.4986	83	Complete curve; high efficacy	-5.1	4.9549	0.9997	-96.9986	2.5	-1.1	0 0 0 0	-96.805		1.2306	3.5418		-95.9316	-96.805	QC'd by MedChem Express
Cytotoxic	7.0795	97.8358	83	Complete curve; high efficacy	-5.15	4.9549	0.9993	-95.8358	2	-1.1	0 0 0 0	-95.6445		0	3.4249		-95.1788	-95.6445	QC'd by Tocris
Cytotoxic	7.0795	97.3751	83	Complete curve; high efficacy	-5.15	4.095	1	-97.3751	0	-1.1	0 0 0 0	-97.1807		0	-0.6843		-95.5282	-97.1807	QC'd by MedChem Express
Cytotoxic	7.0795	102.4399	83	Complete curve; high efficacy	-5.15	1.6924	0.9998	-100.4399	2	-1.1	0 0 0 0	-96.7629		0	-9.8984		-85.0051	-96.7629	QC'd by MedChem Express
Cytotoxic	7.0795	96.3568	83	Complete curve; high efficacy	-5.15	4.9549	1	-96.3568	0	-1.1	0 0 0 0	-96.1644		0	0		-95.5939	-96.1644	QC'd by MedChem Express
Cytotoxic	7.0795	93.6127	83	Complete curve; high efficacy	-5.15	4.9549	1	-93.6127	0	-1.1	0 0 0 0	-93.4258		0	0		-92.8807	-93.4258	QC'd by MedChem Express
Cytotoxic	8.9125	97.1357	83	Complete curve; high efficacy	-5.05	4.9549	1	-97.1357	0	-1.1	0 0 0 0	-96.9418		0	0		-94.9322	-96.9418	QC'd by APExBIO
Cytotoxic	8.9125	105.034	83	Complete curve; high efficacy	-5.05	1.6436	0.9999	-100.034	5	-1.1	0 0 0 0	-94.7292		3.0536	-3.9173		-76.9038	-94.7292	QC'd by Glixx
Cytotoxic	10	91.3037	82	Complete curve; high efficacy	-5	2.1876	1	-85.8037	5.5	-1.1	0 0 0 0	-84.1212		4.8646	2.5388		-67.7158	-84.1212	QC'd by SIGMA
Cytotoxic	10	98.1252	82	Complete curve; high efficacy	-5	2.8473	0.9999	-97.6252	0.5	-1.1	0 0 0 0	-96.8504		0	0		-83.9555	-96.8504	QC'd by Cayman
Cytotoxic	11.2202	93.8772	82	Complete curve; high efficacy	-4.95	2.4064	0.9998	-92.8772	1	-1.1	0 0 0 0	-91.0561		0	0		-72.1776	-91.0561	QC'd by Selleck
Cytotoxic	0.8913	60.2348	67	Complete curve; partial efficacy	-6.05	3.5117	0.9985	-93.1767	-32.9418	-1.2	0 0 0 0	-93.5509		-51.1212	-90.8041		-91.9137	-93.5509	QC'd by Selleck
Cytotoxic	0.7943	56.6802	67	Complete curve; partial efficacy	-6.1	3.9295	0.9999	-91.2497	-34.5695	-1.2	0 0 0 0	-91.0675	-40.2642		-90.3425	-90.8279		-91.0675	QC'd by MedChem Express

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1044896

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2009
Volume: 44
Issue: 10
First Page: 3922
Last Page: 3929
DOI: 10.1016/j.ejmech.2009.04.018

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active

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

来源：NCGC 靶标：

External ID: TRND-SARS-CoV-2-PP

Protocol: PROTOCOL TABLE (format as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.

1. Cells. Seed 1500 HEK293-ACE2 cells (Expi293F with stable expression of human ACE2) in 2 uL/well media (DMEM, 10% FBS, 1x L-glutamine, 1x Pen/Strep, 1 ug/ml puromycin) in white 1536-well assay plates (Greiner #782073).
2. Incubation. Incubate at 37C with 5% CO2 overnight (~16 h).
3. Compounds. Dispense 23 nL/well compounds in DMSO via pin transfer.
4. Incubation. Incubate for 1 hr at 37C 5% CO2.
5. Reagent. Dispense 2 uL/well of SARS-CoV-2-S pseudotyped particles. [a] PPs are produced with murine leukemia virus pseudotyping. [b] SARS-CoV-2-S is Wuhan-Hu-1 sequence (BEI #NR-52420) with C-terminal 19 amino acid truncation.
6. Centrifuge. Spin-inoculate by centrifugation at 1500 rpm (453 xg) for 45 min at room temperature.
7. Incubation. Incubate at for 48 hr at 37C 5% CO2
8. Centrifuge. Remove supernatant with gentle centrifugation using a Blue Washer (BlueCat Bio).
9. Reagent. Dispense 4 uL/well of Bright-Glo Luciferase detection reagent (Promega #E2620).
10. Incubation. Incubate for 5 min at room temperature.
11. Detection. Read luminescence signal (Viewlux plate reader, PerkinElmer). Data was normalized with wells containing SARS-CoV-2-S PP as 100%, and wells containing bald PP (no fusion protein) as 0%.

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

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

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.104 uM	Activity at 0.454 uM	Activity at 2.205 uM	Activity at 11.35 uM	Activity at 57.10 uM	Compound QC
Inhibitor	0.7079	34.8288	10	Complete curve; partial efficacy; poor fit	-6.15	4.9549	0.7525	-34.8113	0.0174	-1.4	0 0 0 0	-43.6793		-3.7355	-37.8905	-22.6342	-43.6793	QC'd by MedChem Express
Inhibitor	35.4813	36.7648	10	Single point of activity	-4.45	2.4064	0.8748	-40.7648	-4	-3	0 0 0 0	-31.8873		-11.4596	0	-6.0521	-31.8873	QC'd by Pharmaron
Inhibitor	39.8107	40.3927	10	Single point of activity	-4.4	4.4495	0.7948	-48.5731	-8.1804	-3	0 0 0 0	-41.7275		-5.1127	-20.8986	-3.4837	-41.7275	QC'd by FLUKA
Inhibitor	39.8107	36.3021	10	Single point of activity	-4.4	4.4495	0.9302	-39.3021	-3	-3	0 0 0 0	-33.1684		-8.7659	0	-0.1246	-33.1684	QC'd by Prestwick
Inhibitor	10	91.8254	10	Partial curve; high efficacy; poor fit	-5	3.9295	1	-91.3254	0.5	-2.3	1 0 0 0	-91.1431		-30.038	0	-57.0259	-91.1431	QC'd by APExBIO
Inhibitor	39.8107	88.8726	10	Single point of activity	-4.4	4.9549	0.9981	-87.8726	1	-3	0 0 0 0	-75.3105		0	0	3.3645	-75.3105	QC'd by Microsource
Inhibitor	39.8107	39.074	10	Single point of activity	-4.4	4.9549	0.9982	-38.574	0.5	-3	0 0 0 0	-32.9783		0	0	1.4313	-32.9783	QC'd by Carbosynth
Inhibitor	17.7828	45.6593	10	Partial curve; partial efficacy; poor fit	-4.75	1.9673	0.9887	-54.3257	-8.6664	-2.4	0 0 0 0	-50.2467		-11.0836	-6.8054	-21.6158	-50.2467	QC'd by TargetMol
Inhibitor	39.8107	74.9786	10	Single point of activity	-4.4	4.4495	0.9815	-77.9786	-3	-3	0 0 0 0	-65.3989		-8.9317	0	0	-65.3989	QC'd by MedChem Express
Inhibitor	39.8107	35.788	10	Single point of activity	-4.4	4.4495	0.945	-39.8408	-4.0529	-3	0 0 0 0	-34.034		-8.1712	-5.8755	-0.0441	-34.034	QC'd by Adooq
Inhibitor	19.9526	98.5475	10	Partial curve; high efficacy; poor fit	-4.7	1.9673	0.9936	-101.5475	-3	-2.3	0 0 0 0	-90.5058		-6.6702	0	-28.4282	-90.5058	QC'd by MedChem Express
Inhibitor	39.8107	94.2096	10	Partial curve; high efficacy; poor fit	-4.4	4.4495	0.9731	-106.3898	-12.1802	-2.3	0 0 0 0	-90.4675		-6.8168	-21.693	-10.2877	-90.4675	QC'd by Axon Medchem
Inhibitor	39.8107	68.3394	10	Single point of activity	-4.4	4.9549	0.8933	-61.3394	7	-3	0 0 0 0	-51.5329		0	0	21.3412	-51.5329	QC'd by MedChem Express
Inhibitor	11.2202	45.0575	10	Partial curve; partial efficacy; poor fit	-4.95	1.8579	0.9996	-42.5575	2.5	-2.4	1 0 0 0	-40.794		-21.6798	0	-20.0057	-40.794	QC'd by MedChem Express
Inhibitor	22.3872	113.3323	10	Partial curve; high efficacy; poor fit	-4.65	1.6924	1	-111.3323	2	-2.3	1 0 0 0	-91.8583		-33.8793	0	-25.3979	-91.8583	QC'd by Microsource
Inhibitor	7.0795	44.42	10	Single point of activity	-5.15	4.9549	0.6152	-48.42	-4	-3	0 0 0 0	-44.8333	-14.7954	-20.376	0	-44.8333		QC'd by SIGMA
Inhibitor	39.8107	32.9185	10	Single point of activity	-4.4	4.9549	0.6127	-36.9185	-4	-3	0 0 0 0	-32.0154		2.7163	-20.0828	0	-32.0154	QC'd by Selleck
Inhibitor	39.8107	51.1844	10	Single point of activity	-4.4	4.4495	1	-51.1844	0	-3	0 0 0 0	-42.6537		0	0	0	-42.6537	QC'd by MedChem Express
Inhibitor	10	58.1799	10	Partial curve; partial efficacy; poor fit	-5	3.5117	0.9887	-59.1799	-1	-2.4	0 0 0 0	-59.8069		-4.8747	2.0564	-35.7833	-59.8069	QC'd by DC Chemicals
Inhibitor	39.8107	40.2901	10	Single point of activity	-4.4	4.4495	0.7334	-45.6865	-5.3964	-3	0 0 0 0	-38.9054		-16.4277	-13.0282	-1.1636	-38.9054	QC'd by Adooq

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

来源：ChEMBL 靶标：Carbonic anhydrase 2

External ID: CHEMBL3870984

Protocol: N/A

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

Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 1
First Page: 77
Last Page: 80
DOI: 10.1016/j.bmcl.2016.11.027

Target ChEMBL ID: CHEMBL205
ChEMBL Target Name: Carbonic anhydrase 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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
10.9	KA	=	10.9	uM
96	KA	=	96	uM
34	KA	=	34	uM
15	KA	=	15	uM
0.011	KA	=	0.011	uM
0.013	KA	=	0.013	uM
27	KA	=	27	uM
12	KA	=	12	uM
11.4	KA	=	11.4	uM
43	KA	=	43	uM
0.035	KA	=	0.035	uM
7.8	KA	=	7.8	uM
2.3	KA	=	2.3	uM
0.19	KA	=	0.19	uM
0.15	KA	=	0.15	uM
	KA				Not Determined

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

来源：24386 靶标：N/A

External ID: Sarm1 Tir NADase inhibitors screen

Protocol: NRK1-HEK293T cells were seeded onto 150 cm2 plates at 20 x 106 cells per plate. The next day, the cells were transfected with 15 microg FCIV-SST (SAM-TIR expression plasmid) using X-tremeGENE 9 DNA Transfection Reagent (Roche product #06365787001). The cultures were supplemented with 1 mM nicotinamide riboside at time of transfection to minimize toxicity from SAM-TIR overexpression. Forty-eight hours after transfection, cells were harvested, pelleted by centrifugation at 1,000 rpm (Sorvall ST 16R centrifuge, Thermo Fisher), and washed once with cold PBS (0.01 M phosphate buffered saline NaCl 0.138 M; KCl 0.0027 M; pH 7.4). The cells were resuspended in PBS with protease inhibitors (Complete protease inhibitor cocktail, Roche product # 11873580001) and cell lysates were prepared by sonication (Branson Sonifer 450, output = 3, 20 episodes of stroke). The lysates were centrifuged (12,000xg for 10 min at 4 degrees C) to remove cell debris and the supernatants (containing SARM1 SAM-TIR protein) were stored at -80 degrees C for later use in the in vitro SARM1 SAM-TIR NADase assay (see below). Protein concentration was determined by the Bicinchoninic (BCA) method.

This screen is an adaptation of the NAD/NADH Glo assay (Promega G9071). In this assay, NAD cycling enzymes convert NAD into NADH. In the presence of NADH, the reductase enzymatically converts a proluciferin reductase substrate into luciferin. Luciferin is detected using Ultra-GloTM rLuciferase, and the chemiluminescence intensity is proportional to the amount of NAD and NADH in the sample. In our diluted lysate alone, the amount of NAD and NADH is undetectable with this assay precluding any endogenous contribution to the final NAD detected. The assay was set up as follows: 2 microl candidate inhibitor (final concentration 1 microM, 2% DMSO), 0.07 microg lysate (2 microl), and 2 microl of 400 nM NAD. The reaction was incubated at 37 degrees C for 60 min, then 6 microl NAD/NADH Glo detection reagent was added. After 30 min at room temperature, the luminescent signals were quantified using a Cytation5 imaging reader (BioTek). The SARM1 SAM-TIR lysate catalyzed a dose-dependent depletion of NAD, whereas NAD levels did not decline when reactions were performed with lysate prepared from control NRK1-HEK293T cells.

Comment:

NAD(nM)
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10

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

来源：ChEMBL 靶标：Carbonic anhydrase

External ID: CHEMBL3870985

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 1
First Page: 77
Last Page: 80
DOI: 10.1016/j.bmcl.2016.11.027

Target ChEMBL ID: CHEMBL3932
ChEMBL Target Name: Carbonic anhydrase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
68	KA	=	68	uM
39	KA	=	39	uM
11.4	KA	=	11.4	uM
24	KA	=	24	uM
24	KA	=	24	uM
68	KA	=	68	uM
38	KA	=	38	uM
33	KA	=	33	uM
39	KA	=	39	uM
46	KA	=	46	uM
42	KA	=	42	uM
37	KA	=	37	uM
10.1	KA	=	10.1	uM
45	KA	=	45	uM
72	KA	=	72	uM
	KA				Not Determined

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3870986

Protocol: N/A

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

Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 1
First Page: 77
Last Page: 80
DOI: 10.1016/j.bmcl.2016.11.027

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
24.7	KA	=	24.7	uM
0.019	KA	=	0.019	uM
2.36	KA	=	2.36	uM
0.034	KA	=	0.034	uM
0.2	KA	=	0.2	uM
1.73	KA	=	1.73	uM
0.43	KA	=	0.43	uM
0.052	KA	=	0.052	uM
0.072	KA	=	0.072	uM
0.086	KA	=	0.086	uM
0.13	KA	=	0.13	uM
0.98	KA	=	0.98	uM
0.018	KA	=	0.018	uM
0.015	KA	=	0.015	uM
0.009	KA	=	0.009	uM
32.8	KA	=	32.8	uM

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1042143

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2009
Volume: 44
Issue: 10
First Page: 3922
Last Page: 3929
DOI: 10.1016/j.ejmech.2009.04.018

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1042144

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2009
Volume: 44
Issue: 10
First Page: 3922
Last Page: 3929
DOI: 10.1016/j.ejmech.2009.04.018

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3772432

Protocol: N/A

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

Journal: Bioorg. Med. Chem. Lett.
Year: 2016
Volume: 26
Issue: 5
First Page: 1381
Last Page: 1385
DOI: 10.1016/j.bmcl.2016.01.078

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
29.3	KA	=	29.3	uM
0.72	KA	=	0.72	uM
6.12	KA	=	6.12	uM
7.3	KA	=	7.3	uM
15.7	KA	=	15.7	uM
34.1	KA	=	34.1	uM
10.1	KA	=	10.1	uM
12.5	KA	=	12.5	uM
8.31	KA	=	8.31	uM
18.1	KA	=	18.1	uM
10.7	KA	=	10.7	uM
13.7	KA	=	13.7	uM
0.81	KA	=	0.81	uM
5.82	KA	=	5.82	uM
13.4	KA	=	13.4	uM
25.1	KA	=	25.1	uM

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1044903

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2009
Volume: 44
Issue: 10
First Page: 3922
Last Page: 3929
DOI: 10.1016/j.ejmech.2009.04.018

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1042142

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2009
Volume: 44
Issue: 10
First Page: 3922
Last Page: 3929
DOI: 10.1016/j.ejmech.2009.04.018

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：Carbonic anhydrase 1

External ID: CHEMBL3870983

Protocol: N/A

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

Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 1
First Page: 77
Last Page: 80
DOI: 10.1016/j.bmcl.2016.11.027

Target ChEMBL ID: CHEMBL261
ChEMBL Target Name: Carbonic anhydrase I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
0.03	KA	=	0.03	uM
0.09	KA	=	0.09	uM
26	KA	=	26	uM
13	KA	=	13	uM
0.02	KA	=	0.02	uM
0.07	KA	=	0.07	uM
44	KA	=	44	uM
41	KA	=	41	uM
3.1	KA	=	3.1	uM
0.09	KA	=	0.09	uM
86	KA	=	86	uM
4.9	KA	=	4.9	uM
7.4	KA	=	7.4	uM
0.14	KA	=	0.14	uM
0.24	KA	=	0.24	uM
	KA				Not Determined

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1044902

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2009
Volume: 44
Issue: 10
First Page: 3922
Last Page: 3929
DOI: 10.1016/j.ejmech.2009.04.018

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Not Active
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3870990

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2017
Volume: 27
Issue: 1
First Page: 77
Last Page: 80
DOI: 10.1016/j.bmcl.2016.11.027

Standard Type	Standard Relation	Standard Value	Standard Units
Kcat	=	1.62	10'6/s
Kcat	=	3.13	10'6/s
Kcat	=	1.51	10'6/s
Kcat	=	6.91	10'5/s
Kcat	=	2.92	10'6/s
Kcat	=	8.61	10'5/s
Kcat	=	2.51	10'6/s
Kcat	=	1.38	10'6/s
Kcat	=	9.82	10'5/s
Kcat	=	1.15	10'6/s
Kcat	=	2.44	10'6/s
Kcat	=	2.31	10'6/s
Kcat	=	2.16	10'6/s
Kcat	=	1.49	10'6/s
Kcat	=	1.02	10'6/s
Kcat	=	2.96	10'6/s
Kcat	=	3.1	10'6/s
Kcat	=	3.45	10'6/s
Kcat	=	5.8	10'5/s

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

来源：NCGC 靶标：

External ID: epac1-activator-v

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

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

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

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

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

来源：NCGC 靶标：

External ID: epac1-inhibitor-v

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

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

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

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

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

来源：ChEMBL 靶标：Carbonic anhydrase

External ID: CHEMBL1072786

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 3
First Page: 1034
Last Page: 1037
DOI: 10.1016/j.bmc.2009.12.058

Target ChEMBL ID: CHEMBL1697676
ChEMBL Target Name: Carbonic anhydrase 2
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
45	KA	=	45	uM
47	KA	=	47	uM
46.3	KA	=	46.3	uM
32.8	KA	=	32.8	uM
29.5	KA	=	29.5	uM
44.1	KA	=	44.1	uM
28.7	KA	=	28.7	uM
42.1	KA	=	42.1	uM
43.3	KA	=	43.3	uM
47.2	KA	=	47.2	uM
45.2	KA	=	45.2	uM
35.1	KA	=	35.1	uM
44.9	KA	=	44.9	uM
40.1	KA	=	40.1	uM
30.4	KA	=	30.4	uM

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

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

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

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

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

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

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

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

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

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

来源：NCGC 靶标：

External ID: epac2-activator-v2

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

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

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

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

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

来源：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：Carbonic anhydrase

External ID: CHEMBL1072783

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: 2010
Volume: 18
Issue: 3
First Page: 1034
Last Page: 1037
DOI: 10.1016/j.bmc.2009.12.058

Target ChEMBL ID: CHEMBL5337
ChEMBL Target Name: Carbonic anhydrase
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
24.1	KA	=	24.1	uM
29.1	KA	=	29.1	uM
30.2	KA	=	30.2	uM
13.2	KA	=	13.2	uM
46.1	KA	=	46.1	uM
15.5	KA	=	15.5	uM
19.2	KA	=	19.2	uM
43	KA	=	43	uM
0.96	KA	=	0.96	uM
19.5	KA	=	19.5	uM
8.4	KA	=	8.4	uM
2.5	KA	=	2.5	uM
17.3	KA	=	17.3	uM
25.4	KA	=	25.4	uM
23.7	KA	=	23.7	uM

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：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303805

Protocol: N/A

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

Data Source: SARS-CoV-2 Screening Data

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

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

来源：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：Large neutral amino acids transporter small subunit 1

External ID: CHEMBL4234829

Protocol: N/A

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

Journal: J Med Chem
Year: 2018
Volume: 61
Issue: 16
First Page: 7358
Last Page: 7373
DOI: 10.1021/acs.jmedchem.8b01007

Target ChEMBL ID: CHEMBL4459
ChEMBL Target Name: L-type amino acid transporter 1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
68	IC50	=	68000	nM
69	IC50	=	69000	nM
85	IC50	=	85000	nM
160	IC50	=	160000	nM	Outside typical range
6.6	IC50	=	6600	nM
380	IC50	=	380000	nM	Outside typical range
460	IC50	=	460000	nM	Outside typical range
200	IC50	=	200000	nM	Outside typical range
260	IC50	=	260000	nM	Outside typical range
46	IC50	=	46000	nM
380	IC50	=	380000	nM	Outside typical range
220	IC50	=	220000	nM	Outside typical range
50000	IC50	>	50000000	nM	Outside typical range
130	IC50	=	130000	nM	Outside typical range
190	IC50	=	190000	nM	Outside typical range
140	IC50	=	140000	nM	Outside typical range
120	IC50	=	120000	nM	Outside typical range
7.3	IC50	=	7300	nM
36	IC50	=	36000	nM
130	IC50	=	130000	nM	Outside typical range

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

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

External ID: HMS791

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

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

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

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

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

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

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

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL5249372

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2022
Volume: 244
First Page: 114828
Last Page: 114828
DOI: 10.1016/j.ejmech.2022.114828

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：Carbonic anhydrase 1

External ID: CHEMBL869779

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: 2006
Volume: 16
Issue: 15
First Page: 3955
Last Page: 3959
DOI: 10.1016/j.bmcl.2006.05.023

Target ChEMBL ID: CHEMBL261
ChEMBL Target Name: Carbonic anhydrase I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.03	KA	=	0.03	uM
26	KA	=	26	uM
13	KA	=	13	uM
0.07	KA	=	0.07	uM
44	KA	=	44	uM
41	KA	=	41	uM
3.1	KA	=	3.1	uM
0.09	KA	=	0.09	uM
86	KA	=	86	uM
4.9	KA	=	4.9	uM
7.4	KA	=	7.4	uM
0.14	KA	=	0.14	uM

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL5249371

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2022
Volume: 244
First Page: 114828
Last Page: 114828
DOI: 10.1016/j.ejmech.2022.114828

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Not Active
Activity	Not Active

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

来源：ChEMBL 靶标：Carbonic anhydrase 2

External ID: CHEMBL869780

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: 2006
Volume: 16
Issue: 15
First Page: 3955
Last Page: 3959
DOI: 10.1016/j.bmcl.2006.05.023

Target ChEMBL ID: CHEMBL205
ChEMBL Target Name: Carbonic anhydrase 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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
10.9	KA	=	10.9	uM
34	KA	=	34	uM
15	KA	=	15	uM
0.013	KA	=	0.013	uM
27	KA	=	27	uM
12	KA	=	12	uM
11.4	KA	=	11.4	uM
43	KA	=	43	uM
0.035	KA	=	0.035	uM
7.8	KA	=	7.8	uM
2.3	KA	=	2.3	uM
0.19	KA	=	0.19	uM

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL5249374

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2022
Volume: 244
First Page: 114828
Last Page: 114828
DOI: 10.1016/j.ejmech.2022.114828

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value
Activity_index	=	0.291
Activity_index	=	0.138

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

来源：ChEMBL 靶标：Carbonic anhydrase 13

External ID: CHEMBL866145

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: 2006
Volume: 16
Issue: 15
First Page: 3955
Last Page: 3959
DOI: 10.1016/j.bmcl.2006.05.023

Target ChEMBL ID: CHEMBL2186
ChEMBL Target Name: Carbonic anhydrase XIII
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.13	KA	=	0.13	uM
3.8	KA	=	3.8	uM
46	KA	=	46	uM
1.02	KA	=	1.02	uM
16	KA	=	16	uM
0.81	KA	=	0.81	uM
43	KA	=	43	uM
0.09	KA	=	0.09	uM
0.051	KA	=	0.051	uM
0.73	KA	=	0.73	uM
54	KA	=	54	uM
0.013	KA	=	0.013	uM

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL897410

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2007
Volume: 17
Issue: 7
First Page: 1897
Last Page: 1902
DOI: 10.1016/j.bmcl.2007.01.031

Target ChEMBL ID: CHEMBL376
ChEMBL Target Name: Rattus norvegicus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL5249373

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2022
Volume: 244
First Page: 114828
Last Page: 114828
DOI: 10.1016/j.ejmech.2022.114828

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value
Activity_index	=	0.009
Activity_index	=	0.038

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

来源：ChEMBL 靶标：Mus musculus

External ID: CHEMBL5249368

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2022
Volume: 244
First Page: 114828
Last Page: 114828
DOI: 10.1016/j.ejmech.2022.114828

Target ChEMBL ID: CHEMBL375
ChEMBL Target Name: Mus musculus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Active
Activity	Active

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

来源：ChEMBL 靶标：Large neutral amino acids transporter small subunit 1

External ID: CHEMBL4234831

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2018
Volume: 61
Issue: 16
First Page: 7358
Last Page: 7373
DOI: 10.1021/acs.jmedchem.8b01007

Target ChEMBL ID: CHEMBL4459
ChEMBL Target Name: L-type amino acid transporter 1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	33	%
Activity	=	27	%
Activity	=	140	%
Activity	=	29	%
Activity	=	89	%
Activity	=	100	%
Activity	=	96	%
Activity	=	100	%
Activity	=	120	%
Activity	=	59	%
Activity	=	29	%
Activity	=	81	%
Activity	=	78	%
Activity	=	120	%
Activity	=	130	%
Activity	=	96	%
Activity	=	28	%
Activity	=	27	%
Activity	=	85	%
Activity	=	70	%

673-06-3 靶点实验数据