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

来源：ChEMBL 靶标：Gamma-aminobutyric acid receptor subunit alpha-1

External ID: CHEMBL5291800

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL343
ChEMBL Target Name: GABA receptor alpha-1 subunit
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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：Estrogen receptor

External ID: CHEMBL5291792

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL206
ChEMBL Target Name: Estrogen receptor alpha
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
3.5117	AC50	=	3511.7	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0252	AC50	=	25.2	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.003	AC50	=	3	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Beta-galactosidase

External ID: CHEMBL2344851

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2013
Volume: 56
Issue: 7
First Page: 2705
Last Page: 2725
DOI: 10.1021/jm301557k

Target ChEMBL ID: CHEMBL2522
ChEMBL Target Name: Beta-galactosidase
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
FC	=	2
FC	=	2

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

来源：ChEMBL 靶标：Beta-galactosidase

External ID: CHEMBL2344850

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2013
Volume: 56
Issue: 7
First Page: 2705
Last Page: 2725
DOI: 10.1021/jm301557k

Target ChEMBL ID: CHEMBL2522
ChEMBL Target Name: Beta-galactosidase
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
FC	=	2
FC	=	2

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

来源：ChEMBL 靶标：Prothrombin

External ID: CHEMBL5291794

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL204
ChEMBL Target Name: Thrombin
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Beta-galactosidase

External ID: CHEMBL2344849

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2013
Volume: 56
Issue: 7
First Page: 2705
Last Page: 2725
DOI: 10.1021/jm301557k

Target ChEMBL ID: CHEMBL2522
ChEMBL Target Name: Beta-galactosidase
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
FC	=	2
FC	=	2

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

来源：ChEMBL 靶标：Beta-galactosidase

External ID: CHEMBL2344848

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2013
Volume: 56
Issue: 7
First Page: 2705
Last Page: 2725
DOI: 10.1021/jm301557k

Target ChEMBL ID: CHEMBL2522
ChEMBL Target Name: Beta-galactosidase
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
FC	=	2
FC	=	2

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

来源：ChEMBL 靶标：Beta-mannosidase

External ID: CHEMBL830528

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2005
Volume: 48
Issue: 6
First Page: 2036
Last Page: 2044
DOI: 10.1021/jm0495881

Target ChEMBL ID: CHEMBL3431
ChEMBL Target Name: Beta-mannosidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%

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

来源：ChEMBL 靶标：Beta-galactosidase

External ID: CHEMBL830527

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2005
Volume: 48
Issue: 6
First Page: 2036
Last Page: 2044
DOI: 10.1021/jm0495881

Target ChEMBL ID: CHEMBL3482
ChEMBL Target Name: Beta-galactosidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%

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: CHEMBL1010083

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: 2008
Volume: 16
Issue: 24
First Page: 10216
Last Page: 10220
DOI: 10.1016/j.bmc.2008.10.054

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
1900	Ki	=	1900000	nM	Outside typical range

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

来源：ChEMBL 靶标：D(1A) dopamine receptor

External ID: CHEMBL5291779

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL2056
ChEMBL Target Name: Dopamine D1 receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
15.541	AC50	=	15541	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.1568	AC50	=	156.8	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
5.46	AC50	=	5460	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.1434	AC50	=	143.4	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
8.0255	AC50	=	8025.5	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：D(3) dopamine receptor

External ID: CHEMBL5291782

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL234
ChEMBL Target Name: Dopamine D3 receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
17.5239	AC50	=	17523.9	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
5.1764	AC50	=	5176.4	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
4.1256	AC50	=	4125.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0393	AC50	=	39.3	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10.5143	AC50	=	10514.3	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：alpha-1,2-Mannosidase

External ID: CHEMBL830539

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2005
Volume: 48
Issue: 6
First Page: 2036
Last Page: 2044
DOI: 10.1021/jm0495881

Target ChEMBL ID: CHEMBL4193
ChEMBL Target Name: Alpha-mannosidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%

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

来源：ChEMBL 靶标：Epididymis-specific alpha-mannosidase

External ID: CHEMBL830540

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2005
Volume: 48
Issue: 6
First Page: 2036
Last Page: 2044
DOI: 10.1021/jm0495881

Target ChEMBL ID: CHEMBL2682
ChEMBL Target Name: Epididymis-specific alpha-mannosidase
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%

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：Voltage-gated inwardly rectifying potassium channel KCNH2

External ID: CHEMBL5291828

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL240
ChEMBL Target Name: HERG
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment	Data Validity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
350.002	AC50	=	350001.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")	Outside typical range
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
4.06	AC50	=	4060	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
9.1	AC50	=	9100	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Amine oxidase [flavin-containing] A

External ID: CHEMBL5291830

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL1951
ChEMBL Target Name: Monoamine oxidase A
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
27.2446	AC50	=	27244.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
3.2058	AC50	=	3205.8	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：NCGC 靶标：

External ID: epac2-activator-v2

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

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

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

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

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

来源：ChEMBL 靶标：Vascular endothelial growth factor receptor 2

External ID: CHEMBL5291829

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL279
ChEMBL Target Name: Vascular endothelial growth factor receptor 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	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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：Alpha-galactosidase A

External ID: CHEMBL831670

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: 2005
Volume: 48
Issue: 6
First Page: 2036
Last Page: 2044
DOI: 10.1021/jm0495881

Target ChEMBL ID: CHEMBL2524
ChEMBL Target Name: Alpha-galactosidase A
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
390	IC50	=	390000	nM	Outside typical range

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：5-hydroxytryptamine receptor 2B

External ID: CHEMBL5291820

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL1833
ChEMBL Target Name: Serotonin 2b (5-HT2b) receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：5-hydroxytryptamine receptor 1A

External ID: CHEMBL5291815

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL214
ChEMBL Target Name: Serotonin 1a (5-HT1a) receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.2905	AC50	=	290.5	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0146	AC50	=	14.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
5.3315	AC50	=	5331.5	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.6038	AC50	=	603.8	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Tissue alpha-L-fucosidase

External ID: CHEMBL831835

Protocol: N/A

Comment: Journal: J. Med. Chem.
Year: 2005
Volume: 48
Issue: 6
First Page: 2036
Last Page: 2044
DOI: 10.1021/jm0495881

Target ChEMBL ID: CHEMBL3545
ChEMBL Target Name: Alpha-L-fucosidase 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
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%
Inhibition	<	50	%

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

来源：ChEMBL 靶标：Histamine H3 receptor

External ID: CHEMBL5291812

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL264
ChEMBL Target Name: Histamine H3 receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Progesterone receptor

External ID: CHEMBL5291863

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL208
ChEMBL Target Name: Progesterone receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
1.8482	AC50	=	1848.2	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.46	AC50	=	460	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.6591	AC50	=	659.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A

External ID: CHEMBL5291856

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL241
ChEMBL Target Name: Phosphodiesterase 3A
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Mu-type opioid receptor

External ID: CHEMBL5291855

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
15.0276	AC50	=	15027.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
27.6179	AC50	=	27617.9	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
2.7334	AC50	=	2733.4	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
1.9003	AC50	=	1900.3	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
5.1789	AC50	=	5178.9	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：BindingDB 靶标：N/A

External ID: BindingDB_8017_1

Protocol: N/A

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

Standard Type	PubChem Standard Value	Ki	Target Accession(s)	Ligand	Target
Ki	44.7	44700	P16278	BDBM50163440	Beta-galactosidase [24-677,I51T]
Ki	1.1	1100	P16278	BDBM228800	Beta-galactosidase [24-677]
Ki	0.94	940	P16278	BDBM228800	Beta-galactosidase [24-677,R201C]
Ki	68.8	68800	P16278	BDBM228802	Beta-galactosidase [24-677,I51T]
Ki	253.1	253100	P16278	BDBM228803	Beta-galactosidase [24-677]
Ki	320.4	320400	P16278	BDBM228803	Beta-galactosidase [24-677,R201C]
Ki	4910	4910000	P16278	BDBM228805	Beta-galactosidase [24-677,I51T]

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

来源：ChEMBL 靶标：3',5'-cyclic-AMP phosphodiesterase 4A

External ID: CHEMBL5291857

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL254
ChEMBL Target Name: Phosphodiesterase 4A
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
1.146	AC50	=	1146	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
19.3268	AC50	=	19326.8	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
2.5092	AC50	=	2509.2	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Neutral alpha-glucosidase AB

External ID: CHEMBL822531

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 1992
Volume: 2
Issue: 1
First Page: 27
Last Page: 32
DOI: 10.1016/S0960-894X(00)80648-4

Target ChEMBL ID: CHEMBL2519
ChEMBL Target Name: Neutral alpha-glucosidase AB
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Activity Comment
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：Neutral alpha-glucosidase AB

External ID: CHEMBL822536

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 1992
Volume: 2
Issue: 1
First Page: 27
Last Page: 32
DOI: 10.1016/S0960-894X(00)80648-4

Target ChEMBL ID: CHEMBL2519
ChEMBL Target Name: Neutral alpha-glucosidase AB
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Activity Comment
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：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303810

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	Activity Comment
Hit score	=	0.07667
Hit score	=	0.08432
Hit score	=	0.03233
Hit score	=	0.1032	N=2 (0.182401631,0.023899107)
Hit score	=	0.0587
Hit score	=	0.04532
Hit score	=	0.1213
Hit score	=	0.1255
Hit score	=	0.1871
Hit score	=	0.2217
Hit score	=	0.1243
Hit score	=	0.1603
Hit score	=	0.2724
Hit score	=	0.3773
Hit score	=	0.1041
Hit score	=	0.2216
Hit score	=	0.6828
Hit score	=	0.3285
Hit score	=	0.1291
Hit score	=	0.1698

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

来源：NCGC 靶标：DNA dC->dU-editing enzyme APOBEC-3G [Homo sapiens]

External ID: VIFG001

Protocol: 5 uL of 700 cells/well of A3G-YFP cells are dispensed into black, clear bottom plates. The plates are incubated overnight at 37 deg C. 23 nL of compounds are added by pintool. The plates are incubated overnight at 37 deg C and then read on the TTP Acumen (Ex 488/ Em 500-530).

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 0.0005900000 uM	Activity at 0.00295 uM	Activity at 0.015 uM	Activity at 0.074 uM	Activity at 0.369 uM	Activity at 1.840 uM	Activity at 9.220 uM	Activity at 46.10 uM	Compound QC
Inactive	4	0 0 0 0 0 0 0 1	-2.8899	-6.1899	-7.5624	-5.0442	-5.2691	-7.4083	-3.0625	0.8337	-2.8899	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 0	-11.886	0.7799	3.3283	-1.6574	-0.379	-0.0407	-0.1733	3.2895	-11.886	QC'd by "Tocris"
Inactive	4		-8.0307	0.0881	-3.9451	-3.8178	-5.1347	-11.9909	-2.936	-1.1932	-8.0307	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 0	-1.593	1.5561	0.9032	1.2235	-3.4696	-0.9657	-0.0842	-2.0495	-1.593	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 0	-0.0788	-4.9337	0.46	-2.5807	0.7446	0.0136	-2.3008	-1.5552	-0.0788	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	4.2624	-0.4312	1.7854	-0.0056	5.8662	1.0675	-7.8806	1.2475	4.2624	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	-4.0346	-8.947	-0.9086	-0.5189	-7.1836	-5.169	-5.6634	-29.5845	-4.0346	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 0	5.7591	-1.4068	2.7508	-0.1815	2.9785	3.694	3.9998	-0.3015	5.7591	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	-5.3844	2.4078	-5.9512	-3.7241	-3.3992	2.057	0.6331	0.8532	-5.3844	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 0	-2.2453	-3.7363	0.6942	0.601	-1.9285	-1.3609	4.3516	1.1697	-2.2453	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	2.3324	-0.5355	0.1243	4.3039	4.1456	6.6613	3.3936	4.3321	2.3324	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	6.7977	6.2063	-2.5612	-1.1693	-0.5128	0.1248	-0.3521	0.7397	6.7977	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 0	2.0217	-0.1792	0.1152	-0.6021	-3.3605	0.8237	4.5925	-1.2217	2.0217	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	0.4425	0.3833	-4.4422	-0.573	-2.932	1.0594	0.9653	-13.9348	0.4425	QC'd by "Tocris"
Inactive	4		-3.4074	-6.9944	-1.6722	0.3863	-3.9812	2.4758	-6.1635	-1.5512	-3.4074	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	-4.3806	-4.5738	-3.6173	-2.0174	0.1354	-5.2732	-8.3845	-9.4028	-4.3806	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 0	-2.4802	-2.104	1.6816	1.3442	3.6776	3.5172	-1.5608	-3.0137	-2.4802	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	-0.8776	1.878	-0.0634	4.212	-1.1416	4.9935	-0.0837	-6.743	-0.8776	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	2.0095	0.0313	-0.3445	-1.2227	-5.0231	-0.664	1.2992	-8.0246	2.0095	QC'd by "Tocris"
Inactive	4	0 0 0 0 0 0 0 1	-0.554	-4.5098	-3.3182	-1.7265	-0.7027	-6.0998	-4.6423	-10.6714	-0.554	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：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303811

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	Activity Comment
Hit score	=	0.1024	N=2 (0.212635467,-0.00776702)
Hit score	=	0.07542	N=2 (0.165375543,-0.014530533)
Hit score	=	0.6704	N=2 (0.78005796,0.560746873)
Hit score	=	0.1843	N=2 (0.272786686,0.095822155)
Hit score	=	0.1477	N=2 (0.173118474,0.122224875)
Hit score	=	0.4403	N=2 (0.614361465,0.266220385)
Hit score	=	0.1704	N=2 (0.179990393,0.160902875)
Hit score	=	0.06165	N=2 (0.143457872,-0.020165946)
Hit score	=	0.3174	N=2 (0.388736093,0.24611012)
Hit score	=	0.2113	N=2 (0.232714858,0.189898759)
Hit score	=	0.1243	N=2 (0.227617003,0.020958197)
Hit score	=	0.1073	N=2 (0.168747786,0.045882357)
Hit score	=	0.1962	N=2 (0.231891094,0.160471653)
Hit score	=	0.1283	N=2 (0.146871317,0.109795157)
Hit score	=	0.1047	N=2 (0.211248858,-0.001805985)
Hit score	=	0.5553	N=2 (0.742183898,0.368346617)
Hit score	=	0.2137	N=2 (0.344299282,0.083050627)
Hit score	=	0.2294	N=2 (0.349402954,0.109452086)
Hit score	=	0.1922	N=2 (0.254418968,0.130061298)
Hit score	=	0.153	N=2 (0.236316448,0.069591595)

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: APP-Toga-CHIKV-nsp2-p

Protocol: PROTOCOL TABLE (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; DESCRIPTION.
1; Control / Compound; 20 nL; Echo 655 acoustic dispenser, Greiner 1536-well solid bottom black plate.
2; Enzyme; 4 uL; BioRAPTR FRD liquid dispenser (Beckman Coulter).
3; Incubation; 15 min; room temperature.
4; Reagent; 4 uL; 2.5 uM Peptide 2 substrate.
5; Incubation; 1 hr; room temperature.
6; Detection; Fluorescence; WiewLux microplate reader (PerkinElmer), 525 nm excitation, 598/25 nm emission.

NOTES (numbers refer to sequence numbers above).
1. Briefly, 20 nL DMSO, positive control ZnAc (20nM final concentration), and test compounds were transferred into a 1,536-well solid bottom black plate (789176-F, Greiner One) via Echo 655 acoustic dispenser (Beckman Coulter). For primary screens, compounds were tested at 7 concentrations, 1:3 dilution points ranging from 25 uM to 34 nM. Follow-up confirmatory screens were carried out at 11 concentrations, 1:3 dilution points from 25 uM to 0.42 nM.
2. Four uL nsP2pro enzyme mix (150 nM final concentration) in 10 mM Tris-HCl pH 8.0 with 0.01% Tween 20 assay buffer was dispensed into the plate using a BioRAPTR FRD liquid dispenser (Beckman Coulter).
3. The plate was incubated at room temperature (protected from light) for 15 min
4. Four microliter of peptide 2 substrate (2.5 uM final concentration) in assay buffer was added to the plate.
5. After 1 hour, plates were immediately read on a ViewLux high-throughput CCD imager (Exposure = 10 sec, Gain = High, Speed = Slow, Binning = 2X). The above assay was also incorporated in the NCATS HTS facility41, which allowed for robotic liquid and compound dispensing, microplate handling, and fluorescence reading..

REFERENCE:
Inglese J, Shamu CE and Guy RK, Reporting data from high throughput screening of small molecule libraries, Nature Chemical Biology, 2007, 3(8): 438-441. doi.org/10.1038/nchembio0807-438.

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 [1].

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.

Reference:
1. Inglese J, Auld DS, Jadhav A, et al. Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries. Proc Natl Acad Sci U S A. 2006;103(31):11473-11478.

Phenotype	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0001439601 uM	Activity at 0.0003895389 uM	Activity at 0.00154 uM	Activity at 0.00290 uM	Activity at 0.00833 uM	Activity at 0.041 uM	Activity at 0.095 uM	Activity at 0.199 uM	Activity at 0.321 uM	Activity at 0.689 uM	Activity at 1.028 uM	Activity at 2.684 uM	Activity at 5.101 uM	Activity at 10.05 uM	Activity at 24.85 uM	Compound QC
Inactive				0	0	4		58.4116	43.5916	25.8843	33.4207	9.1109	21.6395	45.6886	10.8911		28.3955	31.3127		38.9914		41.6558	58.4116	QC'd by Sytravon
Inactive				0	0	4		-12.6805						-10.7548		-9.5107			-10.6418		-15.9997		-12.6805	QC'd by Sytravon
Inactive				0	0	4		-7.1462						-9.2235		-11.8601			-6.118		-12.2196		-7.1462	QC'd by Sytravon
Inactive	-4.75	4.9549	0.6661	-22.0013	-2	4	0 0 0 0 0	-18.751						-10.987		-0.9935			2.356		1.2583		-18.751	QC'd by Sytravon
Inactive				0	0	4		-11.1249						-10.2692		-11.5229			-11.032		-13.325		-11.1249	QC'd by Sytravon
Inactive	-4.8	1.8851	0.5555	-23.9168	-5.4088	4	0 0 0 0 0	-18.264						-13.0121		-2.8407			-6.6548		-7.1687		-18.264	QC'd by Sytravon
Inactive	-6.35	4.9549	0.9083	-3.1815	-14.9283	4	0 0 0 0 1	-10.2909						-13.1276		-17.0236			-1.4012		-4.6174		-10.2909	QC'd by Sytravon
Inactive	-5.95	0.4	0.9812	-20.7272	-0.9942	4	0 0 0 0 0	-16.0227						-4.9952		-8.1266			-9.7286		-14.3153		-16.0227	QC'd by Sytravon
Inactive	-6.5	4.9549	0.6409	-9.2158	-16.6011	4	0 0 0 0 1	-12.7654						-16.3342		-16.1896			-6.0131		-13.084		-12.7654	QC'd by Sytravon
Inactive				0	0	4		1.975						2.6103		3.4198			-3.4748		1.7624		1.975	QC'd by Sytravon
Inactive				0	0	4		-8.2223						-0.1456		-4.3339			-1.582		-3.6253		-8.2223	QC'd by Sytravon
Inactive	-7.25	4.9549	0.602	-10.0715	2	4	0 0 0 0 0	-12.6011						0.2325		-14.2262			-4.5441		-8.7364		-12.6011	QC'd by Sytravon
Inactive	-4.75	4.5045	0.9809	-24.6554	-10.8442	4	0 0 0 0 0	-22.2129						-9.8702		-10.3098			-11.7375		-10.6121		-22.2129	QC'd by Sytravon
Inactive	-4.75	4.9549	0.8409	-13.5514	2	4	0 0 0 0 0	-11.2928						-1.9276		4.6106			1.3336		4.0275		-11.2928	QC'd by Sytravon
Inactive	-5.2	0.5	0.9077	-28.8252	-9.4452	4	0 0 0 0 0	-23.1876						-10.7877		-12.0613			-16.7104		-16.3414		-23.1876	QC'd by Sytravon
Inactive				0	0	4		-18.3436						-16.2788		-21.7212			-19.8613		-16.6894		-18.3436	QC'd by Sytravon
Inactive				0	0	4		-5.4025						-9.518		-0.1694			0.2848		-4.8162		-5.4025	QC'd by Sytravon
Inactive				0	0	4		-23.1229						-14.0834		-13.5556			-16.7644		-18.8145		-23.1229	QC'd by Sytravon
Inactive	-4.95	3.2975	0.9426	-35.5663	-15.2262	4	0 0 0 0 0	-34.2687						-12.6885		-18.3414			-14.0693		-16.4909		-34.2687	QC'd by Sytravon
Inactive	-4.75	4.9549	0.7952	-15.6253	-4.8932	4	0 0 0 0 0	-13.8544						-4.3645		-8.5252			-3.661		-3.9903		-13.8544	QC'd by Sytravon

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: CHEMBL833551

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: 2005
Volume: 48
Issue: 6
First Page: 2036
Last Page: 2044
DOI: 10.1021/jm0495881

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
290	IC50	=	290000	nM	Outside typical range
13	IC50	=	13000	nM
160	IC50	=	160000	nM	Outside typical range
67	IC50	=	67000	nM

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

来源：ChEMBL 靶标：Thromboxane A2 receptor

External ID: CHEMBL5291888

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL2069
ChEMBL Target Name: Thromboxane A2 receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
3	AC50	>	3000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
3	AC50	>	3000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
5.7294	AC50	=	5729.4	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10.1786	AC50	=	10178.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
22.2408	AC50	=	22240.8	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Thromboxane A2 receptor

External ID: CHEMBL5291887

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL2069
ChEMBL Target Name: Thromboxane A2 receptor
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
27.8817	AC50	=	27881.7	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
21.0441	AC50	=	21044.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10	AC50	>	10000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
8.1681	AC50	=	8168.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Sodium-dependent serotonin transporter

External ID: CHEMBL5291883

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL228
ChEMBL Target Name: Serotonin transporter
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
10.2101	AC50	=	10210.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0012	AC50	=	1.2	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
14.6002	AC50	=	14600.2	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Synaptic vesicular amine transporter

External ID: CHEMBL5291879

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL4828
ChEMBL Target Name: Synaptic vesicular amine transporter
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
2	AC50	=	2000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
21	AC50	=	21000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.03	AC50	=	30	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0747	AC50	=	74.7	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
4.7	AC50	=	4700	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
1.7	AC50	=	1700	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
7.5999	AC50	=	7599.9	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3183	AC50	=	318.3	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
17.9999	AC50	=	17999.9	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
28.7636	AC50	=	28763.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
21.9999	AC50	=	21999.9	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
1.8	AC50	=	1800	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0035	AC50	=	3.5	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
4.8436	AC50	=	4843.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
16	AC50	=	16000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Sodium-dependent dopamine transporter

External ID: CHEMBL5291882

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL238
ChEMBL Target Name: Dopamine transporter
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
16.845	AC50	=	16845	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
3.3053	AC50	=	3305.3	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
1.5699	AC50	=	1569.9	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
4.8235	AC50	=	4823.5	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
18.1962	AC50	=	18196.2	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
12.8177	AC50	=	12817.7	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Sodium-dependent noradrenaline transporter

External ID: CHEMBL5291881

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL222
ChEMBL Target Name: Norepinephrine transporter
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
8.7714	AC50	=	8771.4	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.2491	AC50	=	249.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
2.9809	AC50	=	2980.9	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0591	AC50	=	59.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
8.8091	AC50	=	8809.1	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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: StopGo1

Protocol: 3000 Hek-293T-WT cells were plated overnight before adding 23 nL of FireFly inhibitors per well using a pintool workstation (Kalypsys) followed by incubation for 4 hr. Luciferase activity was then measured using Amplite Luciferase Reagent.

Comment: Compound Ranking:

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

Phenotype	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.463 uM	Activity at 2.152 uM	Activity at 11.26 uM	Activity at 57.93 uM	Compound QC
Inactive			0							4		-6.0625	-2.3623	-0.2802	-5.2775	-6.0625	QC'd by Evotec (US) Inc.
Inhibitor	35.4813	40.7736	10	Single point of activity	-4.45	2.4064	0.933	-44.7736	-4	-3	0 0 0 0	-35.0558	0	-9.6533	-5.4245	-35.0558	QC'd by Evotec (US) Inc.
Inactive			0		-5.85	3.9295	0.9968	-13.4932	3	4	0 0 0 0	-13.1541	2.8182	-11.1738	-14.161	-13.1541	QC'd by UrkORgSynthesis Ltd
Inactive			0		-5.1	4.9549	0.8892	13.5	-3.5623	4	0 0 0 1	-8.0174	-0.4429	-6.3019	11.0739	-8.0174	QC'd by Evotec (US) Inc.
Inactive			0							4		-15.8272	-9.3466	-13.7699	-18.4456	-15.8272	QC'd by Evotec (US) Inc.
Inactive			0		-5.7	2.4064	0.8108	-13.0434	0.4341	4	0 0 0 0	-9.5936	-0.0549	-7.5602	-16.7029	-9.5936	QC'd by Evotec (US) Inc.
Inactive			0							4		-11.635	-18.2363	-13.8009	-16.9167	-11.635	QC'd by Evotec (US) Inc.
Inactive			0							4		-12.2857	-9.6332	-6.6135	-15.2325	-12.2857	QC'd by Evotec (US) Inc.
Activator	14.1254	48.5674	0	Single point of activity	-4.85	1.2221	0.9975	36.9973	-11.5701	3	0 0 0 0	30.2349	-11.1897	-5.7724	8.6511	30.2349	QC'd by Evotec (US) Inc.
Inactive			0		-6.2	4.9549	0.6966	2	-9.5969	4	0 0 0 1	-6.1109	-7.5807	5.9101	-1.5457	-6.1109	QC'd by Evotec (US) Inc.
Inactive			0		-5.85	3.132	0.9409	-21.457	7.5	4	0 0 0 0	-17.551	6.6865	-16.2327	-25.7975	-17.551	QC'd by ChemBridge
Inactive			0							4		-8.9062	-10.0321	-8.4923	-13.3892	-8.9062	QC'd by Enamine
Inactive			0		-4.4	4.9549	0.6263	7.8678	51.4183	4	0 0 0 0	13.9623	31.0426	59.7813	63.0809	13.9623	QC'd by Asinex Ltd.
Inhibitor	19.9526	38.6125	10	Single point of activity	-4.7	2.3332	0.9982	-39.7401	-1.1275	-3	0 0 0 0	-36.5455	-1.9894	-0.5229	-9.5594	-36.5455	QC'd by Evotec (US) Inc.
Inactive			0		-6.2	4.9549	0.9465	-11.4918	22	4	0 0 0 0	-6.9123	16.7569	-14.5765	-13.2401	-6.9123	QC'd by ChemBridge
Inactive			0							4		-15.3605	-14.6287	-17.6489	-22.4317	-15.3605	QC'd by Evotec (US) Inc.
Inactive			0		-5.5	4.5045	0.9992	-8.294	-20.1637	4	0 0 0 1	-21.4275	-20.1364	-17.9575	-8.5783	-21.4275	QC'd by Evotec (US) Inc.
Inactive			0							4		-15.0697	-19.7843	-18.2327	-16.8712	-15.0697	QC'd by Evotec (US) Inc.
Inactive			0		-5.5	3.99	0.9996	-14.5384	2	4	0 0 0 1	-1.5533	1.9923	-1.6259	-14.1987	-1.5533	QC'd by Asinex Ltd.
Inactive			0		-4.85	3.9295	0.9256	2.5	-10.3046	4	0 0 0 0	2.6164	-8.1304	-12.3372	-6.3737	2.6164	QC'd by Evotec (US) Inc.

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

来源：ChEMBL 靶标：Prostaglandin G/H synthase 1

External ID: CHEMBL5291871

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL221
ChEMBL Target Name: Cyclooxygenase-1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.5403	AC50	=	540.3	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
26.5987	AC50	=	26598.7	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
2.4408	AC50	=	2440.8	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：ChEMBL 靶标：Prostaglandin G/H synthase 1

External ID: CHEMBL5291869

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: Nat Commun
Year: 2023
Volume: 14
Issue: 1
First Page: 1
Last Page: 17
DOI: 10.1038/s41467-023-40064-9

Target ChEMBL ID: CHEMBL221
ChEMBL Target Name: Cyclooxygenase-1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
7.2678	AC50	=	7267.8	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.0344	AC50	=	34.4	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
16.4403	AC50	=	16440.3	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
0.3	AC50	>	300	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
8.9018	AC50	=	8901.8	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
23.2606	AC50	=	23260.6	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")
30	AC50	>	30000	nM	Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

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

来源：NCGC 靶标：TDP1 protein [Homo sapiens]

External ID: TDP1100

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

Comment: Compound Ranking:

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

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

108147-54-2 靶点实验数据