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: IP6K1-p1

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

1. Reagent, 3 uL of 1.3 mM ATP and 130 uM IP6 mixture in assay buffer was dispensed to a white, 1536-well assay plate.
2. Compound, 23 nL of compounds of the top two doses (57.5 uM and 19.1 uM final concentration) of the libraries were dispensed into the mixture using the Kalypsis pintool.
3. Reagent, 1 uL of 2.4 uM IP6K1 was dispensed to the assay plates.
4. Incubation, 2 hr incubation at room temperature.
5. Reagent, 2 uL of ADP-Glo reagent was added to the wells.
6. Incubation, 1 hr incubation at room temperature.
7. Reagent, 4 uL or ADP-Glo substate was added to the wells.
8. Incubation, 45 min incubation at room temperature.
9. Detection, luminescence signal was detected using the ViewLux microplate imager (PerkinElmer).

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 activity calls presented here are based on the NCATS analysis methods.

Compound Ranking:
1. Majority of the compounds were tested at 58uM and 11uM. Percent inhibition at 58uM (Max_Response) was obtained and used for compound ranking.
2. For all inactive compounds, with Max_Response >= -25.00, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds (Max_Response < -25.00, more than 25% inhibition) a score range was given between 25 and 100. The activity score is based on the absolute value of the Max_Response.

Phenotype	Max_Response	Activity at 11.54 uM	Activity at 17.22 uM	Activity at 57.50 uM	Activity at 85.10 uM	Compound QC
Inactive	-0.96	3.5361		-0.96		QC'd by Chemdiv
Inactive	-0.9559	-3.6852		-0.9559		QC'd by Chemdiv
Inactive	-0.9553	-5.7534		-0.9553		QC'd by Chemdiv
Inactive	-0.9545	-5.6084		-0.9545		QC'd by ChemRoutes
Inactive	-0.953	-2.3216		-0.953		QC'd by Sytravon
Inactive	-0.9492	2.2186		-0.9492		QC'd by Edelris
Inactive	-0.9486	-1.2758		-0.9486		QC'd by Chemdiv
Inactive	-0.9467	4.4666		-0.9467		QC'd by ChemRoutes
Inactive	-0.9436	-8.9932		-0.9436		QC'd by Chemdiv
Inactive	-0.9422	-1.7826		-0.9422		QC'd by Analyticon
Inactive	-0.941	5.2115		-0.941		QC'd by Chemdiv
Inactive	-0.9398	4.3972		-0.9398		QC'd by Sytravon
Inactive	-0.9362	4.3836		-0.9362		QC'd by Chemdiv
Inactive	-0.9299	2.8643		-0.9299		QC'd by Sytravon
Inactive	-0.9293	4.8772		-0.9293		QC'd by Chemdiv
Inactive	-0.9286	-10.0521		-0.9286		QC'd by Chemdiv
Inactive	-0.9253	-2.1742		-0.9253		QC'd by Sytravon
Inactive	-0.9204	0.4163		-0.9204		QC'd by Edelris
Inactive	-0.9193		-0.0183		-0.9193	QC'd by Analyticon
Inactive	-0.9182		-0.8109		-0.9182	QC'd by Analyticon

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL3817701

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 2016
Volume: 79
Issue: 3
First Page: 470
Last Page: 476
DOI: 10.1021/acs.jnatprod.5b00858

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	0.5	ug.mL-1
MIC				Not Active
MIC				Not Active
MIC				Not Active
MIC	=	64	ug.mL-1
MIC	=	64	ug.mL-1
MIC	>	512	ug.mL-1
MIC	=	32	ug.mL-1

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

来源：24565 靶标：N/A

External ID: ERK5 transcriptional activity-HTS

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

Comment:

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

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL3817700

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2016
Volume: 79
Issue: 3
First Page: 470
Last Page: 476
DOI: 10.1021/acs.jnatprod.5b00858

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	0.5	ug.mL-1
MIC				Not Active
MIC				Not Active
MIC				Not Active
MIC	=	64	ug.mL-1
MIC	=	64	ug.mL-1
MIC	=	128	ug.mL-1
MIC	=	64	ug.mL-1

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL3817699

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2016
Volume: 79
Issue: 3
First Page: 470
Last Page: 476
DOI: 10.1021/acs.jnatprod.5b00858

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	8	ug.mL-1
MIC				Not Active
MIC				Not Active
MIC				Not Active
MIC	=	128	ug.mL-1
MIC	=	64	ug.mL-1
MIC	=	128	ug.mL-1
MIC	=	16	ug.mL-1

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL3817698

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2016
Volume: 79
Issue: 3
First Page: 470
Last Page: 476
DOI: 10.1021/acs.jnatprod.5b00858

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	32	ug.mL-1
MIC				Not Active
MIC				Not Active
MIC				Not Active
MIC	=	64	ug.mL-1
MIC	=	64	ug.mL-1
MIC	=	64	ug.mL-1
MIC	=	32	ug.mL-1

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

来源：ChEMBL 靶标：PC-3

External ID: CHEMBL2066121

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2012
Volume: 22
Issue: 14
First Page: 4801
Last Page: 4806
DOI: 10.1016/j.bmcl.2012.05.052

Target ChEMBL ID: CHEMBL390
ChEMBL Target Name: PC-3
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	50.58	%

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

来源：ChEMBL 靶标：PC-3

External ID: CHEMBL2066122

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2012
Volume: 22
Issue: 14
First Page: 4801
Last Page: 4806
DOI: 10.1016/j.bmcl.2012.05.052

Target ChEMBL ID: CHEMBL390
ChEMBL Target Name: PC-3
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	36.4	%

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL3817703

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2016
Volume: 79
Issue: 3
First Page: 470
Last Page: 476
DOI: 10.1021/acs.jnatprod.5b00858

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	128	ug.mL-1
MIC				Not Active
MIC				Not Active
MIC				Not Active
MIC	=	32	ug.mL-1
MIC	=	32	ug.mL-1
MIC	=	64	ug.mL-1
MIC	=	16	ug.mL-1

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL3817702

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2016
Volume: 79
Issue: 3
First Page: 470
Last Page: 476
DOI: 10.1021/acs.jnatprod.5b00858

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
MIC	=	0.5	ug.mL-1
MIC				Not Active
MIC				Not Active
MIC				Not Active
MIC	=	64	ug.mL-1
MIC	=	64	ug.mL-1
MIC	>	512	ug.mL-1
MIC	=	64	ug.mL-1

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL1926361

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 24
First Page: 7460
Last Page: 7465
DOI: 10.1016/j.bmcl.2011.09.129

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

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

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

来源：ChEMBL 靶标：PC-3

External ID: CHEMBL2066123

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2012
Volume: 22
Issue: 14
First Page: 4801
Last Page: 4806
DOI: 10.1016/j.bmcl.2012.05.052

Target ChEMBL ID: CHEMBL390
ChEMBL Target Name: PC-3
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	21.03	%

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL1926363

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 24
First Page: 7460
Last Page: 7465
DOI: 10.1016/j.bmcl.2011.09.129

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

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

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL1926362

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 24
First Page: 7460
Last Page: 7465
DOI: 10.1016/j.bmcl.2011.09.129

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

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4411713

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 2018
Volume: 81
Issue: 10
First Page: 2169
Last Page: 2176
DOI: 10.1021/acs.jnatprod.8b00079

Standard Type	Standard Text Value
solubility	Insoluble
solubility	Insoluble

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

来源：ChEMBL 靶标：Escherichia coli

External ID: CHEMBL1019081

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 1987
Volume: 50
Issue: 1
First Page: 19
Last Page: 22
DOI: 10.1021/np50049a003

Target ChEMBL ID: CHEMBL354
ChEMBL Target Name: Escherichia coli
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	5	ug
MIC	>	2	ug
MIC	=	0.02	ug
MIC	=	5	ug
MIC	>	20	ug
MIC	>	20	ug
MIC	>	20	ug
MIC	>	20	ug

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: CHEMBL2060535

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2012
Volume: 22
Issue: 12
First Page: 4049
Last Page: 4054
DOI: 10.1016/j.bmcl.2012.04.081

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

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

来源：ChEMBL 靶标：Bacillus subtilis

External ID: CHEMBL1019080

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 1987
Volume: 50
Issue: 1
First Page: 19
Last Page: 22
DOI: 10.1021/np50049a003

Target ChEMBL ID: CHEMBL359
ChEMBL Target Name: Bacillus subtilis
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	5	ug
MIC	=	0.005	ug
MIC	=	0.01	ug
MIC	=	2.5	ug
MIC	>	20	ug
MIC	>	20	ug
MIC	>	20	ug
MIC	>	20	ug

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: CHEMBL2060534

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2012
Volume: 22
Issue: 12
First Page: 4049
Last Page: 4054
DOI: 10.1016/j.bmcl.2012.04.081

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

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

来源：NCGC 靶标：

External ID: CIB1-p1-p2

Protocol: PROTOCOL TABLES
SEQUENCE No. (1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE and DESCRIPTION.
1; Reagent; 3 uL; Protein or buffer (4/3x)
2; Compound; 46 nL; Control inhibitor / compound library
3; Time; 15 min; Room temperature incubation
4; Reagent; 1 uL; Fluorescent labeled peptide (4x)
5; Time; 1000 rpm; Centrifuge
6; Time; 15 min; Room temperature incubation
7; Detection; Ex 480/ Em 540; ViewLux Fluorescence Read

NOTES (numbers refer to sequence above)
1; Protein Mixture: C1B1-GST (final concentrations of 1 uM). Buffer composition: 5 mM HEPES pH 7.4, 125 mM NaCl, 5 mM CaCl2, 0.01% Tween20.
2; Control Inhibitor: unlabeled peptide (final concentration range 17.4 nM to 572 uM). Compound Library final concentration range 18.3 nM to 114 uM.
3; Room temperature incubation.
4; Fluorescent Labeled Peptide: FITC-aIIb (final concentration of 100 nM). Sequence of alphaIIb peptide: Acetyl-LVLAMWKVGFFKRNRK-FITC (purity is 95.83%).
5; Centrifuge 1000 rpm (164 g) for 15 seconds.
6; Room temperature incubation.
7; ViewLux Fluorescent Polization Read: excitation = 480(20) / emission = 540(25) S and P; FITC Dichroic mirror.

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_CurveClass	Max_Response	Activity at 0.00877 uM	Activity at 0.025 uM	Activity at 0.041 uM	Activity at 0.083 uM	Activity at 0.136 uM	Activity at 0.247 uM	Activity at 0.490 uM	Activity at 1.070 uM	Activity at 2.238 uM	Activity at 4.221 uM	Activity at 6.448 uM	Activity at 12.37 uM	Activity at 30.23 uM	Activity at 57.68 uM	Activity at 114.0 uM	Compound QC
Inactive	4	3.7924				3.15			0.963		2.3829			3.4088		3.7221	3.7924	QC'd by MedChem Express
Inactive	4	1.2789				3.5102			1.528		1.9238			4.6346		6.4182	1.2789	QC'd by Selleck
Inactive	4	0.0037				-4.4248			-0.615		-1.2841			-0.0588		-4.0514	0.0037	QC'd by Selleck
Inactive	4	-3.0131				-5.3427			-2.388		-5.1553			-1.5524		-1.7506	-3.0131	QC'd by Selleck
Inactive	4	3.373				0.8235			0.0316		2.107			1.7002		-1.9138	3.373	QC'd by Selleck
Inactive	4	2.2123	-4.9482		0.0182			2.4902		-0.0466			3.4729	2.2123				QC'd by Selleck
Inactive	4	-6.8722				-2.3397			-1.6401		-4.488			-0.7912		-2.054	-6.8722	QC'd by Selleck
Inactive	4	2.6887				2.9795			4.8757		2.0264			2.2902		4.458	2.6887	QC'd by MedChem Express
Inactive	4	-3.8031				-1.1794			-1.5257		-1.5947			1.0625		-2.7807	-3.8031	QC'd by Selleck
Inactive	4	-10.2079				-6.2462			-2.2383		-3.1976			-2.6796		-7.2482	-10.2079	QC'd by Selleck
Inactive	4	3.2044				1.1558			1.2797		1.8267			-0.4088		0.0627	3.2044	QC'd by Analyticon
Inactive	4	-8.9309				-1.3351		-3.9232			-1.9433		-5.1495		-5.1305	-8.9309		QC'd by Analyticon
Inactive	4	-2.583		-2.8916			-5.1264		-4.8462		-1.1066			0.1205	-2.583			QC'd by Analyticon
Inactive	4	-2.7511			0.2404			-3.0231		-3.8049			-6.4833		1.0107	-2.7511		QC'd by Analyticon
Inactive	4	-4.502				1.0269		0.0012			1.2652		0.3956		0.7999	-4.502		QC'd by Analyticon
Inactive	4	2.2916				1.5967			1.7255		4.1293			0.6629		1.259	2.2916	QC'd by Analyticon
Inactive	4	3.0438			-1.4768		-0.4907		0.2776			2.287		-0.8523	3.0438			QC'd by Analyticon
Inactive	4	-4.3119			-0.9159		-1.5721		-0.7878			0.5085		-2.4781	-4.3119			QC'd by Analyticon
Inactive	4	1.058				5.2803		5.2865			7.8954		10.1632		4.5574	1.058		QC'd by Analyticon
Inactive	4	2.9292			-2.6967			-2.5902		-0.5082			2.8487		4.351	2.9292		QC'd by Analyticon

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: CHEMBL2060537

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2012
Volume: 22
Issue: 12
First Page: 4049
Last Page: 4054
DOI: 10.1016/j.bmcl.2012.04.081

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4377165

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 19
First Page: 8665
Last Page: 8681
DOI: 10.1021/acs.jmedchem.8b01781

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

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

来源：ChEMBL 靶标：HeLa

External ID: CHEMBL1025410

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2009
Volume: 72
Issue: 4
First Page: 791
Last Page: 795
DOI: 10.1021/np8007396

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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
50	IC50	>	50000	nM

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

来源：ChEMBL 靶标：NON-PROTEIN TARGET

External ID: CHEMBL1025411

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2009
Volume: 72
Issue: 4
First Page: 791
Last Page: 795
DOI: 10.1021/np8007396

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

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
50	IC50	>	50000	nM
50	IC50	>	50000	nM

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

来源：15378 靶标：N/A

External ID: TELO_02

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

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

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4377172

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 19
First Page: 8665
Last Page: 8681
DOI: 10.1021/acs.jmedchem.8b01781

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

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

来源：NCGC 靶标：N/A

External ID: OBG420

Protocol: Assay Protocol Summary:

1,000 cells in 4 uL of media were dispensed into white, solid bottom 1536-well plates using a Multidrop Combi (Thermo Scientific). The Assay plates were incubated for 16 hours at 37 C with 5% CO2 in assay plates, followed by the addition of 23 nL of DMSO or drug dissolved in DMSO. Each compound was assayed in five concentrations (0.092, 0.46, 2.3, 11.5, and 57.5 uM), using the automated Wako 1536 Pin Tool workstation and incubated at 37 C with 5% CO2 48 hours. 4 uL of ATPlite, the ATP monitoring reagent, was then added to the each well of the assay plates using the Multidrop Combi reagent dispenser followed by incubation for 15 minutes at room temperature. The resulting luminescence was measured using the ViewLux plate 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, cytotoxic compounds are considered active and show up as apparent inhibitors, which 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	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.051 uM	Activity at 0.256 uM	Activity at 1.283 uM	Activity at 6.551 uM	Activity at 25.26 uM	Activity at 38.52 uM	Panel ID	Panel Name
Inactive	0.0891	20.4377	-7.05	4.9549	0.5243	16	-4.4377	4	0 0 0 0 0	13.1195	-1.6147	23.0221	4.9232	22.4364		13.1195	3	PA-1
Inactive	0.5012	19.512	-6.3	4.5045	0.9837	2.5	-17.012	4	0 0 0 0 0	4.6148	-17.0933	-15.139	2.0203	0.9631		4.6148	4	SKOV3
Inactive	0.0891	10.1784	-7.05	4.9549	0.4664	-7.6784	2.5	4	0 0 0 0 0	-7.2247	0.9983	-11.3986	-10.48	-0.961		-7.2247	5	C33A
Inactive		0				0	0	4		6.8018	-1.7943	7.9288	7.7169	7.1557		6.8018	6	JEG-3
Inactive	0.631	5.8754	-6.2	4.9549	0.6533	5	-0.8754	4	0 0 0 0 0	4.9978	0.7404	-1.9795	8.0951	2.3607		4.9978	7	Es-2
Inactive		0				0	0	4		-1.5659	2.9339	-4.8958	-4.7951	1.5969		-1.5659	8	Hek293T
Inactive	0.0891	9.995	-7.05	4.9549	0.3786	-7.495	2.5	4	0 0 0 0 0	-5.4128	1.1477	-11.5205	-0.3743	-12.9125		-5.4128	9	Tov112D
Inactive		0				0	0	4		-3.2957	3.8308	1.4062	-4.436	-2.7163		-3.2957	10	Tov-21-G
Inactive	0.7079	14.6604	-6.15	4.9549	0.9994	11.5	-3.1604	4	0 0 0 0 1	1.8313	-3.0503	-3.0355	11.1111	11.2024		1.8313	11	OV90
Inactive	2.5119	11.0392	-5.6	1.6259	0.9918	4.5	-6.5392	4	0 0 0 0 0	4.3244	-5.7563	-6.6993	-3.0441	3.0217		4.3244	12	CASKI
Inactive		0				0	0	4		4.0002	9.2609	1.7307	16.1689	8.2706	4.0002		1	CAOV3
Inactive	0.1	12.4224	-7	1.6436	0.8881	-1.9224	10.5	4	0 0 0 0 0	-4.5186	7.7607	0.4819	-0.6217	-0.7957	-4.5186		2	HeLa
Inactive		0				0	0	4		9.027	13.2513	1.7412	13.5275	17.6857	9.027		3	PA-1
Inactive	0.3162	18	-6.5	4.4495	0.9637	7	25	4	0 0 0 0 1	19.6871	25.2034	21.5131	5.0173	9.4271	19.6871		4	SKOV3
Inactive		0				0	0	4		0.3369	0.4452	-0.9125	5.7292	4.44	0.3369		5	C33A
Inactive	0.0631	10.5	-7.2	4.9549	0.8451	2	12.5	4	0 0 0 0 0	1.0879	10.8386	0.1902	2.4619	4.6395	1.0879		6	JEG-3
Inactive	0.5012	9.5598	-6.3	4.9549	0.9517	0	-9.5598	4	0 0 0 0 0	-0.0179	-8.4158	-10.4665	0.9667	-1.2439	-0.0179		7	Es-2
Inactive	0.0631	14.8119	-7.2	4.9549	0.534	-5.8119	9	4	0 0 0 0 1	0.2814	6.5861	-12.7599	1.4268	-6.0897	0.2814		8	Hek293T
Inactive	8.9125	8.541	-5.05	4.045	0.614	8	-0.541	4	0 0 0 0 0	7.7519	3.7595	-4.2009	-0.5734	0.6635	7.7519		9	Tov112D
Inactive		0				0	0	4		1.0625	-0.4666	0.2533	-1.2691	-7.1333	1.0625		10	Tov-21-G

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: CHEMBL4377158

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 19
First Page: 8665
Last Page: 8681
DOI: 10.1021/acs.jmedchem.8b01781

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	=	3.13	ug.mL-1

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4377160

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 19
First Page: 8665
Last Page: 8681
DOI: 10.1021/acs.jmedchem.8b01781

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

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

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303805

Protocol: N/A

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

Data Source: SARS-CoV-2 Screening Data

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

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

来源：NCGC 靶标：

External ID: NSD2-synergy-p-2C

Protocol: High-throughput drug screening of isogenic RCH-ACV cell lines was performed at the National Center for Advancing Translational Science (NCATS), National Institutes of Health as previously described (1). Briefly, isogenic RCH-ACV NSD2 p.E1099K mutant (9B) and WT cells (2C) were plated at 500 cells/well in a 1536-well plate with a 72-hour incubation with compounds prior to addition of CellTiter-Glo to assess cell viability. NCATS libraries screened include: NPC, MIPE 5.0, Kinase and NPACT. To determine compound activity in the qHTS assay, the concentration-response data for each sample was plotted and modeled by a four-parameter logistic fit yielding IC50 and efficacy (maximal response) values. The area under the curve (AUC) of the dose-response curve ensures both efficacy (magnitude of cell killing) and potency (concentration that elicits cell killing) are accounted for in the analysis of activity.

Reference:
1. Tobie D Lee, Olivia W Lee, Kyle R Brimacombe, Lu Chen, Rajarshi Guha, Sabrina Lusvarghi, Bethilehem G Tebase, Carleen Klumpp-Thomas, Robert W Robey, Suresh V Ambudkar, Min Shen, Michael M Gottesman, Matthew D Hall. A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Mol Pharmacol. 2019, Nov;96(5):629-640.

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_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006759500 uM	Activity at 0.00271 uM	Activity at 0.016 uM	Activity at 0.071 uM	Activity at 0.355 uM	Activity at 1.898 uM	Activity at 9.229 uM	Activity at 44.90 uM	Compound QC
Inactive				0	0	4		9.3597	0	0	0	0	0	2.2289	0	9.3597	QC'd by Microsource
Inactive	-4.475	4.9549	0.8748	-21.4867	4	4	0 0 0 0 0 0 0 0	-17.0722	6.1042	2.8293	0	7.4025	0	6.1286	5.2151	-17.0722	QC'd by Vitas
Inactive	-8.275	1.1705	0.6611	2	-6.667	4	0 0 0 0 0 0 0 0	-1.0776	-6.3892	-2.9698	-1.7372	5.874	0.3532	2.419	2.3477	-1.0776	QC'd by Labotest
Inactive	-4.425	4.9549	0.4933	-23.5282	-3	4	0 0 0 0 0 0 0 0	-17.9402	0.3948	-8.1012	-10.4184	-5.5544	1.8102	-4.7765	5.7051	-17.9402	QC'd by Vitas
Inactive				0	0	4		0	7.8331	0	0	9.3496	0	8.3936	8.8574	0	QC'd by Sequoia
Inactive				0	0	4		0	2.1346	2.0873	2.8787	2.1981	0	1.0717	0	0	QC'd by SIGMA
Inactive				0	0	4		0	6.7477	0	7.719	6.3706	0	0	0	0	QC'd by Prestwick
Inactive				0	0	4		1.3259	8.1273	0	0	7.3085	6.1485	9.7634	0	1.3259	QC'd by Enzo
Inactive	-6.775	4.9549	0.7871	-25.4234	-14.7892	4	1 0 0 0 0 0 0 1	-14.8266	-40.4001	-18.8558	-14.3881	-11.9076	-28.2695	-23.675	-23.6904	-14.8266	QC'd by Microsource
Inactive				0	0	4		0	0	0	3.2238	5.3823	0	7.5034	0	0	QC'd by Microsource
Inactive	-4.475	4.9549	0.4377	-10.0741	2	4	0 0 0 0 0 0 0 0	-7.9784	0	0	6.8904	-2.1283	0	0.7614	9.8865	-7.9784	QC'd by Labotest
Inactive				0	0	4		-2.1184	4.7394	4.4107	-0.6138	5.1674	0	2.3218	-1.3941	-2.1184	QC'd by Microsource
Inactive				0	0	4		0	0.2342	2.9725	5.1318	0	2.0235	0	0.0589	0	QC'd by Enzo
Inactive	-8.725	0.6	0.7945	4.5	-11.9886	4	0 0 0 0 0 0 0 1	-9.0185	-8.3238	-0.4567	0.9031	0.0721	3.3394	7.7262	3.0826	-9.0185	QC'd by Vitas
Inactive	-9.125	4.9549	0.5569	5	-5.3552	4	0 0 0 0 0 0 0 1	-2.6103	-2.796	6.9995	3.4228	1.6101	8.0983	7.0134	2.0138	-2.6103	QC'd by Specs
Inactive				0	0	4		0.9896	0	0	9.6344	0	0	4.2786	0	0.9896	QC'd by GVK
Inactive	-5.525	4.095	0.6337	-3.6963	3	4	0 0 0 0 0 0 0 0	-3.4671	3.2926	6.7211	0	4.9171	0	2.2046	-3.4969	-3.4671	QC'd by Prestwick
Inactive				0	0	4		3.1269	3.0732	0	6.5383	2.8274	0	-3.4128	8.3114	3.1269	QC'd by Labotest
Inactive				0	0	4		0	0	2.578	6.6592	0	0	0	3.3663	0	QC'd by Prestwick
Inactive				0	0	4		2.6761	0	0	8.9375	0	0	0.408	0	2.6761	QC'd by Prestwick Chemical; Inc.

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

来源：NCGC 靶标：

External ID: NSD2-synergy-p-9B

Protocol: High-throughput drug screening of isogenic RCH-ACV cell lines was performed at the National Center for Advancing Translational Science (NCATS), National Institutes of Health as previously described (1). Briefly, isogenic RCH-ACV NSD2 p.E1099K mutant (9B) and WT cells (2C) were plated at 500 cells/well in a 1536-well plate with a 72-hour incubation with compounds prior to addition of CellTiter-Glo to assess cell viability. NCATS libraries screened include: NPC, MIPE 5.0, Kinase and NPACT. To determine compound activity in the qHTS assay, the concentration-response data for each sample was plotted and modeled by a four-parameter logistic fit yielding IC50 and efficacy (maximal response) values. The area under the curve (AUC) of the dose-response curve ensures both efficacy (magnitude of cell killing) and potency (concentration that elicits cell killing) are accounted for in the analysis of activity.

Reference:
1. Tobie D Lee, Olivia W Lee, Kyle R Brimacombe, Lu Chen, Rajarshi Guha, Sabrina Lusvarghi, Bethilehem G Tebase, Carleen Klumpp-Thomas, Robert W Robey, Suresh V Ambudkar, Min Shen, Michael M Gottesman, Matthew D Hall. A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Mol Pharmacol. 2019, Nov;96(5):629-640.

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 0.0000299492 uM	Activity at 0.0001469594 uM	Activity at 0.0006759500 uM	Activity at 0.00129 uM	Activity at 0.00271 uM	Activity at 0.00485 uM	Activity at 0.00758 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.177 uM	Activity at 0.355 uM	Activity at 0.588 uM	Activity at 1.399 uM	Activity at 1.898 uM	Activity at 4.965 uM	Activity at 9.229 uM	Activity at 17.27 uM	Activity at 44.90 uM	Compound QC
Inhibitor	0.0015	95.0131	100	Complete curve; high efficacy	-8.8295	4.9549	0.995	-92.9859	2.0272	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.2587			-1.6791		-84.9271		-90.9202	-90.8631		-90.7375	-92.2911		-92.6732	-94.1019		-94.0673		-96.0913	-96.2587	QC'd by SIGMA
Inhibitor	0.0017	96.0144	100	Complete curve; high efficacy	-8.7683	3.2475	0.9987	-95.3786	0.6358	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.9294		1.7123	-0.1391	-34.4453		-93.3159	-93.9442		-94.1795		-94.3745	-94.7424		-94.9325	-95.6129		-96.9294			QC'd by MedChem Express
Inhibitor	0.0017	101.1335	100	Complete curve; high efficacy	-8.7683	4.5045	0.9988	-96.4557	4.6778	-1.1	0 0 0 0 0 0 0 0 0 0 0	-98.6254		2.9383	5.3252	-23.8352		-93.6078	-94.3407		-94.7755		-96.5382	-96.9802		-98.093	-97.488		-98.6254			QC'd by MedChem Express
Inhibitor	0.0014	95.7664	100	Complete curve; high efficacy	-8.8683	3.0654	0.9932	-91.7312	4.0352	-1.1	0 0 0 0 0 0 0 0 0 0 0	-94.3736		0	6.5073	-50.3576		-85.2142	-89.4583		-90.3553		-90.6328	-93.2878		-91.6178	-92.6738		-94.3736			QC'd by MedChem Express
Inhibitor	0.0027	92.0567	99	Complete curve; high efficacy	-8.575	3.99	0.9971	-93.082	-1.0254	-1.1	0 0 0 0 0 0 0 0	-97.5703			-1.153		-56.5542			-91.9507		-92.331		-93.0234			-92.9105		-92.2466		-97.5703	QC'd by Alfa Aesar
Inhibitor	0.0027	86.1528	99	Complete curve; high efficacy	-8.575	4.9549	0.9984	-92.0573	-5.9045	-1.1	0 0 0 0 0 0 0 0	-92.9872			-5.0961		-62.3948			-91.5014		-91.2009		-92.0539			-90.8793		-91.9519		-92.9872	QC'd by Microsource
Inhibitor	0.0021	98.4878	99	Complete curve; high efficacy	-8.675	4.5045	0.9983	-91.9795	6.5083	-1.1	0 0 0 0 0 0 0 0	-94.0485			5.8681		-73.3835			-89.9758		-90.798		-91.9458			-91.2065		-93.7497		-94.0485	QC'd by Bosche
Inhibitor	7.0E-4	82.7334	99	Complete curve; high efficacy	-9.175	0.6	0.8847	-82.6567	0.0767	-1.1	0 0 0 0 0 0 0 0	-94.3569			-37.5208		-62.7186			-72.7916		-74.3825		-79.8918			-76.6331		-78.5528		-94.3569	QC'd by Selleck
Inhibitor	0.0037	95.0819	99	Complete curve; high efficacy	-8.4362	1.2221	0.9994	-94.5205	0.5614	-1.1	0 0 0 0 0 0 0	-93.7704	-1.1631	0.6157	-11.9264			-47.6173		-82.383		-92.7843			-93.7704							QC'd by Adooq
Inhibitor	0.0033	94.0479	99	Complete curve; high efficacy	-8.4795	3.5117	0.9958	-93.9623	0.0856	-1.1	0 0 0 0 0 0 0 0 0 0 0	-97.8774			1.2665		-23.1756		-88.8678	-90.2585		-91.8229	-92.3997		-94.1271	-95.2991		-93.6757		-95.8566	-97.8774	QC'd by MedChem Express
Inhibitor	0.0047	102.0075	98	Complete curve; high efficacy	-8.3295	2.2481	0.997	-94.1763	7.8312	-1.1	0 0 0 0 0 0 0 0 0 0 0	-98.7173			5.6987		-9.7434		-65.3554	-90.638		-91.2058	-92.371		-92.7427	-94.2549		-94.3053		-96.979	-98.7173	QC'd by GVK
Inhibitor	0.0047	100.429	98	Complete curve; high efficacy	-8.325	3.6772	0.9994	-93.2276	7.2013	-1.1	0 0 0 0 0 0 0 0	-94.7435			8.1328		-8.6557			-90.5176		-92.1158		-93.5383			-93.4255		-92.4974		-94.7435	QC'd by Prestwick
Inhibitor	0.0038	96.7634	98	Complete curve; high efficacy	-8.425	3.99	0.9994	-92.0205	4.743	-1.1	0 0 0 0 0 0 0 0	-93.5167			4.0536		-21.1619			-91.8053		-91.1174		-91.9789			-90.7784		-91.2901		-93.5167	QC'd by Selleck
Inhibitor	0.0045	90.5397	98	Complete curve; high efficacy	-8.3466	4.5045	0.9995	-92.4565	-1.9167	-1.1	0 0 0 0 0 0 0	-93.156					-4.128		-89.5728		-91.2217			-93.3904		-92.524		-93.0057			-93.156	QC'd by Selleck
Inhibitor	0.0052	98.2987	98	Complete curve; high efficacy	-8.288	4.9549	0.9993	-92.6581	5.6406	-1.1	0 0 0 0 0 0 0	-93.5941					0			-91.9394		-91.381		-91.3804			-93.5391		-93.3571		-93.5941	QC'd by ChemieTek
Inhibitor	0.0052	98.8546	98	Complete curve; high efficacy	-8.288	0.6	0.9861	-94.1197	4.7349	-1.1	0 0 0 0 0 0 0	-93.9318					-33.6729			-64.3585		-76.1096		-84.2151			-92.4038		-93.1111		-93.9318	QC'd by MedChem Express
Inhibitor	0.004	86.0426	98	Complete curve; high efficacy	-8.3992	4.5045	0.9996	-92.288	-6.2454	-1.1	0 0 0 0 0 0 0	-91.795				-7.0299			-86.4668		-91.4418		-93.2202			-92.6549		-92.4417		-91.795		QC'd by Selleck
Inhibitor	0.0046	98.0203	98	Complete curve; high efficacy	-8.338	3.5117	0.9996	-93.1684	4.8519	-1.1	0 0 0 0 0 0 0	-93.7644					-11.8828			-91.4502		-92.2553		-94.1095			-92.9439		-93.2642		-93.7644	QC'd by SIGMA
Inhibitor	0.0042	104.4497	98	Complete curve; high efficacy	-8.3795	4.9549	0.9968	-93.9204	10.5293	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.6259			8.6675		7.5142		-90.2575	-91.0844		-91.1114	-92.6871		-93.2743	-95.4523		-94.079		-95.5345	-96.6259	QC'd by BioAustralis
Inhibitor	0.0042	94.9421	98	Complete curve; high efficacy	-8.3795	2.8473	0.9968	-94.7591	0.183	-1.1	0 0 0 0 0 0 0 0 0 0 0	-96.9399			0.6808		-16.1375		-78.234	-91.1234		-91.9081	-92.3507		-95.4781	-97.4887		-95.7111		-95.4747	-96.9399	QC'd by ActiveBioChem

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

来源：ChEMBL 靶标：Escherichia coli

External ID: CHEMBL4604518

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 2020
Volume: 83
Issue: 2
First Page: 210
Last Page: 215
DOI: 10.1021/acs.jnatprod.9b00363

Target ChEMBL ID: CHEMBL354
ChEMBL Target Name: Escherichia coli
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Activity Comment
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active
Activity	Not Active

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

来源：NCGC 靶标：

External ID: s-sky_synergy-MV-411_DR-CTG72-MIPE_NPC_NPACT_Kinase-p1

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Media; 2uL; white, solid-bottom Corning assay plate.
2; Compounds; 23nL; Echo acoustic dispenser.
3; Cell; 5uL; 500 cells per well.
4: Incubation; 72hr; 37 C, 5% CO2, 95% humidity.
5; Reagent; 3uL; CellTiter-Glo reagent (Promega).
6; Incubation; 10min; room temperature.
7; Detection; Luminescence; ViewLux plate reader (PerkinElmer).

NOTES (numbers refer to Sequence numbers above
1. Quantitative high-throughput screening (qHTS) of small molecule compounds was conducted on drug resistant SYKi MV4-11 cell line. Briefly, 2uL growth media (RPMI 1640 + 1% penicillin/streptomycin + 10% FBS) were added into an assay plate using a Multidrop Combi dispenser (Thermo Fisher Scientific).
2. Twenty-three nanoliter of small molecule compounds were added to each assay plates using the Echo acoustic dispenser (Beckman Coulter).
3. Cells were seeded into the assay plates at a final density of 500 cells in 5uL of media per well using the Multidrop Combi dispenser.
4. Plates were covered with stainless steel gasketed lids and incubated for 72 hours at standard cell culture conditions.
5. Viability was assessed by adding 3uL of CellTiter-Glo detection reagent (Promega).
6. Plates were covered with gasket lids and incubated for 10 minutes at room temperature.
7. Luminescence was measured on a ViewLux plate reader (PerkinElmer).

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

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	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0006761082 uM	Activity at 0.00130 uM	Activity at 0.00271 uM	Activity at 0.00486 uM	Activity at 0.00759 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.177 uM	Activity at 0.356 uM	Activity at 0.588 uM	Activity at 1.402 uM	Activity at 1.903 uM	Activity at 4.972 uM	Activity at 9.253 uM	Activity at 17.29 uM	Activity at 44.98 uM	Activity at 91.90 uM	Compound QC
Cytotoxic	0.008	82.2034	84	Complete curve; high efficacy	-8.0992	1.01	0.9669	21.0427	103.2462	-1.1	0 0 0 0 0 0 0	13.1884		95.4748			59.0672		35.8423		31.6652			21.9238		22.0706		13.1884			QC'd by Analyticon
Cytotoxic	0.0259	81.0572	83	Complete curve; high efficacy	-7.5862	4.9549	0.923	16.4972	97.5544	-1.1	0 0 0 0 0 0 0	2.5125			97.0035			93.2685		8.947		36.6707			23.4209		12.5374		2.5125		QC'd by MedChem Express
Cytotoxic	0.8199	85.2901	83	Complete curve; high efficacy	-6.0862	1.7529	0.994	32.3577	117.6478	-1.1	0 0 0 0 0 0 0	34.7953			115.2038			115.6711		122.13		98.3734			49.1232		31.0106		34.7953		QC'd by Glixx
Cytotoxic	0.01	90.4383	83	Complete curve; high efficacy	-7.9992	1.0641	0.9856	19.9781	110.4164	-1.1	0 0 0 0 0 0 0	13.8267		101.7041			71.2241		35.8056		28.6279			25.0828		19.4787		13.8267			QC'd by Analyticon
Cytotoxic	0.0092	105.8361	83	Complete curve; high efficacy	-8.0362	4.095	0.9984	16.204	122.0401	-1.1	0 0 0 0 0 0 0	13.8473			120.9689			28.8486		18.131		17.3683			17.3537		14.6878		13.8473		QC'd by SIGMA
Cytotoxic	0.4683	84.0955	83	Complete curve; high efficacy	-6.3295	4.4495	0.969	29.5128	113.6083	-1.1	0 0 0 0 0 0 0 0 0 0 0	21.2667	108.9911		100.6389		111.6185	114.5273		123.8697	121.8467		50.4844	36.163		35.4913		26.9501	21.2667		QC'd by MedChem Express
Cytotoxic	0.1048	82.7642	82	Complete curve; high efficacy	-6.9795	1.4163	0.9838	12.6322	95.3964	-1.1	0 0 0 0 0 0 0 0 0 0 0	10.5755	88.3117		93.0926		98.2096	96.7434		61.0096	38.8636		20.851	15.783		15.7035		9.9048	10.5755		QC'd by BIOMOL
Cytotoxic	0.1778	91.155	82	Complete curve; high efficacy	-6.75	0.6	0.9671	13.9433	105.0983	-1.1	0 0 0 0 0 0 0	9.949				96.7816			88.0056		52.4837		44.6307			29.7677		23.4253		9.949	QC'd by Waterstone
Cytotoxic	0.0106	101.8256	82	Complete curve; high efficacy	-7.975	2.7202	0.9927	11.1635	112.9891	-1.1	0 0 0 0 0 0 0 0	10.2995	105.5432		116.5795			42.3861		10.2101		10.8286			11.4633		11.6468		10.2995		QC'd by Prestwick
Cytotoxic	0.6684	97.5838	82	Complete curve; high efficacy	-6.175	2.3332	0.9902	18.8259	116.4097	-1.1	0 0 0 0 0 0 0 0	15.8771	121.1891		108.6953			122.087		113.8515		96.8463			25.1626		23.9853		15.8771		QC'd by Enzo
Cytotoxic	0.0422	99.1812	82	Complete curve; high efficacy	-7.375	1.3443	0.9933	10.554	109.7352	-1.1	0 0 0 0 0 0 0 0	10.7613	114.3989		100.7838			90.7065		44.4742		11.2028			13.8457		11.3616		10.7613		QC'd by Tocris
Cytotoxic	0.0075	84.1066	82	Complete curve; high efficacy	-8.125	4.9549	0.9983	9.4344	93.541	-1.1	0 0 0 0 0 0 0 0	6.5354	91.7985		94.1104			12.6655		11.0929		8.6327			9.9971		10.0754		6.5354		QC'd by Bosche
Cytotoxic	0.4217	85.9203	82	Complete curve; high efficacy	-6.375	0.8	0.9622	21.4982	107.4185	-1.1	0 0 0 0 0 0 0 0	16.639	100.4185		107.3168			112.8293		84.5993		67.8817			38.3542		37.8797		16.639		QC'd by Vitas
Cytotoxic	0.1458	95.7444	82	Complete curve; high efficacy	-6.8362	1.5579	0.9766	14.7016	110.446	-1.1	0 0 0 0 0 0 0	4.7392			104.3625			115.3478		84.3787		31.7905			25.5998		18.0336		4.7392		QC'd by Microsource
Cytotoxic	0.0036	107.2473	82	Complete curve; high efficacy	-8.444	4.9549	0.9989	8.6172	115.8646	-1.1	0 0 0 0 0 0 0	7.4398			110.6482		9.2236		10.0332			9.492		8.9141		6.3221			7.4398		QC'd by Selleck
Cytotoxic	0.1636	80.2947	82	Complete curve; high efficacy	-6.7862	2.0479	0.9763	17.795	98.0898	-1.1	0 0 0 0 0 0 0	6.7352			100.4625			95.5674		85.028		29.2532			27.683		20.0892		6.7352		QC'd by Selleck
Cytotoxic	0.0231	97.6406	82	Complete curve; high efficacy	-7.6362	4.9549	0.9995	10.3864	108.027	-1.1	0 0 0 0 0 0 0	10.177			107.941			98.6844		9.8351		11.6961			11.6717		8.8001		10.177		QC'd by Selleck
Cytotoxic	1.5877	86.3274	82	Complete curve; high efficacy	-5.7992	1.331	0.9642	23.21	109.5374	-1.1	0 0 0 0 0 0 0	29.2744		118.4556			99.7114		104.7412		100.9923			85.0976		33.9221		29.2744			QC'd by MedChem Express
Cytotoxic	0.0146	89.4885	82	Complete curve; high efficacy	-7.8362	1.2876	0.9952	9.3441	98.8326	-1.1	0 0 0 0 0 0 0	7.0005			90.7029			51.5567		22.536		11.8774			9.8565		8.188		7.0005		QC'd by SynKinase
Cytotoxic	0.0065	96.8431	82	Complete curve; high efficacy	-8.1862	4.095	0.9948	8.9496	105.7927	-1.1	0 0 0 0 0 0 0	3.839			102.1209			12.4453		11.4448		10.8821			9.8966		7.7027		3.839		QC'd by Selleck

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: s-sky_synergy-MV-411_N-CTG72-MIPE_NPC_NPACT_Kinase-p1

Protocol: PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Media; 2uL; white, solid-bottom Corning assay plate.
2; Compounds; 23nL; Echo acoustic dispenser.
3; Cell; 5uL; 500 cells per well.
4: Incubation; 72hr; 37 C, 5% CO2, 95% humidity.
5; Reagent; 3uL; CellTiter-Glo reagent (Promega).
6; Incubation; 10min; room temperature.
7; Detection; Luminescence; ViewLux plate reader (PerkinElmer).

NOTES (numbers refer to Sequence numbers above
1. Quantitative high-throughput screening (qHTS) of small molecule compounds was conducted on naive SYKi MV4-11 cell line. Briefly, 2uL growth media (RPMI 1640 + 1% penicillin/streptomycin + 10% FBS) were added into an assay plate using a Multidrop Combi dispenser (Thermo Fisher Scientific).
2. Twenty-three nanoliter of small molecule compounds were added to each assay plates using the Echo acoustic dispenser (Beckman Coulter).
3. Cells were seeded into the assay plates at a final density of 500 cells in 5uL of media per well using the Multi-drop Combi dispenser.
4. Plates were covered with stainless steel gasketed lids and incubated for 72 hours at standard cell culture conditions.
5. Viability was assessed by adding 3uL of CellTiter-Glo detection reagent (Promega).
6. Plates were covered with gasket lids and incubated for 10 minutes at room temperature.
7. Luminescence was measured on a ViewLux plate reader (PerkinElmer).

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

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	Potency	Efficacy	Activity_Score	Curve_Description	Fit_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.0000680318 uM	Activity at 0.0003237363 uM	Activity at 0.0006761082 uM	Activity at 0.00130 uM	Activity at 0.00271 uM	Activity at 0.00486 uM	Activity at 0.00759 uM	Activity at 0.016 uM	Activity at 0.038 uM	Activity at 0.071 uM	Activity at 0.177 uM	Activity at 0.356 uM	Activity at 0.588 uM	Activity at 1.402 uM	Activity at 1.903 uM	Activity at 4.972 uM	Activity at 9.253 uM	Activity at 17.29 uM	Activity at 44.98 uM	Activity at 91.90 uM	Compound QC
Cytotoxic	0.0166	89.5276	84	Complete curve; high efficacy	-7.7795	2.0937	0.9442	25.8586	115.3863	-1.1	0 0 0 0 0 0 0 0 0 0 0	5.6755			108.6505		117.9375		108.1166	52.7453		48.9938	23.9892		28.8508	25.6865		29.0357		27.3193	5.6755		QC'd by MedChem Express
Cytotoxic	0.02	81.2231	83	Complete curve; high efficacy	-7.6992	0.8	0.9723	16.8197	98.0429	-1.1	0 0 0 0 0 0 0	8.455				90.2193			74.5452		44.2913		28.1409			27.059		21.5506		8.455			QC'd by Analyticon
Cytotoxic	0.0326	86.5937	83	Complete curve; high efficacy	-7.4862	0.7	0.953	18.8792	105.4729	-1.1	0 0 0 0 0 0 0	8.4532					96.8084			73.0667		45.4397		34.5525			29.7666		27.4306		8.4532		QC'd by MedChem Express
Cytotoxic	0.016	83.3126	82	Complete curve; high efficacy	-7.7964	4.9549	0.9968	9.6075	92.9201	-1.1	0 0 0 0 0 0 0 0	9.7773				89.2976		96.4187			11.9953		9.7167		8.8677			9.7542		10.3503		9.7773	QC'd by LightBiologicals
Cytotoxic	0.0106	94.2951	82	Complete curve; high efficacy	-7.975	3.132	0.9955	11.6947	105.9898	-1.1	0 0 0 0 0 0 0 0	11.6947			100.9198		109.3944			35.8242		11.7569		10.7934			12.3836		13.3145		11.6947		QC'd by Prestwick
Cytotoxic	0.0027	88.9753	82	Complete curve; high efficacy	-8.575	4.9549	0.9992	8.9074	97.8826	-1.1	0 0 0 0 0 0 0 0	6.9034			97.9914		42.2936			9.9686		9.1038		8.2217			9.3052		9.0933		6.9034		QC'd by Alfa Aesar
Cytotoxic	0.0084	80.5139	82	Complete curve; high efficacy	-8.075	4.9549	0.9973	8.8938	89.4076	-1.1	0 0 0 0 0 0 0 0	6.3577			87.1572		91.3499			12.9571		11.0421		10.3402			8.9116		9.8618		6.3577		QC'd by Bosche
Cytotoxic	0.0051	97.542	82	Complete curve; high efficacy	-8.294	4.5045	0.9992	8.7153	106.2574	-1.1	0 0 0 0 0 0 0	7.9842					105.0472		13.7629		9.4904			9.8464		7.6546		7.149			7.9842		QC'd by Selleck
Cytotoxic	0.0206	94.4998	82	Complete curve; high efficacy	-7.6862	4.095	0.9984	11.2634	105.7632	-1.1	0 0 0 0 0 0 0	10.8677					105.3873			87.5417		14.4142		11.9765			9.1461		9.2097		10.8677		QC'd by Selleck
Cytotoxic	0.4611	93.5292	82	Complete curve; high efficacy	-6.3362	1.4641	0.9637	18.0367	111.5659	-1.1	0 0 0 0 0 0 0	6.0375					113.1729			110.6758		104.0276		72.579			24.3332		35.3731		6.0375		QC'd by ChemieTek
Cytotoxic	0.0259	83.4079	82	Complete curve; high efficacy	-7.5862	1.1705	0.9942	10.3799	93.7878	-1.1	0 0 0 0 0 0 0	5.5192					87.4844			66.3422		28.5401		16.4338			12.1449		11.8707		5.5192		QC'd by MedChem Express
Cytotoxic	0.0206	80.2779	82	Complete curve; high efficacy	-7.6862	3.6772	0.9705	14.5871	94.865	-1.1	0 0 0 0 0 0 0	7.2915					96.262			74.9595		27.5419		14.6063			13.1849		10.6575		7.2915		QC'd by MedChem Express
Cytotoxic	0.0259	99.9965	82	Complete curve; high efficacy	-7.5862	1.1105	0.9627	10.993	110.9895	-1.1	0 0 0 0 0 0 0	3.5224					101.8192			78.6727		30.3442		20.1042			25.1119		4.4796		3.5224		QC'd by APExBIO
Cytotoxic	0.0146	90.7895	82	Complete curve; high efficacy	-7.8362	1.3437	0.996	9.1094	99.8989	-1.1	0 0 0 0 0 0 0	6.2123					91.4196			53.8318		19.2776		13.6662			8.5618		7.4372		6.2123		QC'd by APExBIO
Cytotoxic	0.6513	81.7203	82	Complete curve; high efficacy	-6.1862	1.4787	0.9896	21.402	103.1224	-1.1	0 0 0 0 0 0 0	21.0506					108.9081			95.7413		101.2028		78.0357			34.6634		24.9893		21.0506		QC'd by Glixx
Cytotoxic	0.013	84.0074	82	Complete curve; high efficacy	-7.8862	1.4163	0.9944	10.0699	94.0773	-1.1	0 0 0 0 0 0 0	5.9786					86.0882			47.3557		17.8996		13.5824			10.5199		10.422		5.9786		QC'd by MedChem Express
Cytotoxic	0.082	85.0686	82	Complete curve; high efficacy	-7.0862	0.91	0.9915	14.099	99.1676	-1.1	0 0 0 0 0 0 0	10.2171					94.6065			84.9239		59.8081		27.5521			23.6905		16.7893		10.2171		QC'd by Glixx
Cytotoxic	0.0065	84.6353	82	Complete curve; high efficacy	-8.1862	4.095	0.9982	8.8501	93.4854	-1.1	0 0 0 0 0 0 0	6.5017					90.3725			11.9975		10.2939		10.111			9.5279		8.2521		6.5017		QC'd by APExBIO
Cytotoxic	0.009	82.7243	82	Complete curve; high efficacy	-8.044	1.2876	0.9917	10.512	93.2363	-1.1	0 0 0 0 0 0 0	7.7344					85.5143		46.4791		22.475			13.1909		9.7487		11.7333			7.7344		QC'd by MedChem Express
Cytotoxic	4.0E-4	94.196	82	Complete curve; high efficacy	-9.375	2.4064	0.9988	7.7324	101.9284	-1.1	0 0 0 0 0 0 0	7.3587	100.7694	74.7197		9.8839			9.6058		8.6476		8.4903			7.3587							QC'd by SIGMA

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: NTMT1-p-MTaseGlo

Protocol: Materials: NTMT1 enzyme, substrate SPKRIA, control peptide RCC1-6 is provided by the Huang laboratory.

MTaseGlo Assay:
PROTOCOL TABLE
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION
1; Enzyme; 3 uL; Dispense enzyme mixture (final concentrations of 125 nM NTMT1 and 100 uM SAM) into Greiner 1536-well white / solid bottom assay plate (Greiner Bio One, Monroe, NC).
2; Compounds; 23 nL; Compounds and controls were transferred via a Kalypsys Pin Tool (Wako USA) equipped with a 1536-slotted pin array (Wako Automation, Richmond, VA)
3; Incubation; 15 min; Incubate at room temperature
4; Substrate; 1 uL; Dispense 1 uL of substrate at final concentration of 1 uM. Buffer solution was dispensed in control wells. The assay plate was covered with metal lids.
5; Incubation; 30 min; Incubate at room temperature, protected from lights.
6; Reagent; 1 uL; Dispensed 5x MTase-Glo detection reagent (R) into the assay plate. The plate was covered with metal lids.
7; Incubation; 30 min; Incubate the assay plates at room temperature in the dark to allow for SAH to be converted to ADP.
8; Reagent; 5 uL; Dispense 5 uL of 1x MTase-Glo Detection Solution (R) to allow for ADP to be converted to ATP which was then detected with a luciferase reaction.
9; Centrifuge; 15 sec; Centrifuge the assay plate for 15 seconds at 1000 RPM.
10; Incubation; 30 min; Assay plates were incubation at room temperature in the dark.
11; Detection; Luminescence; Plates were read on ViewLux detector (PerkinElmer). Data were normalized to no-enzyme (0% activity) and no-inhibitor (DMSO; 100%) controls, and the resulting percent inhibition data were fitted to a 4-parameter Hill equation using GraphPad Prism.

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_LogAC50	Fit_HillSlope	Fit_R2	Fit_InfiniteActivity	Fit_ZeroActivity	Fit_CurveClass	Excluded_Points	Max_Response	Activity at 0.146 uM	Activity at 1.073 uM	Activity at 12.64 uM	Activity at 57.50 uM	Activity at 114.0 uM	Compound QC
Inactive				0	0	4		-8.3336	-1.4117	-0.6141	-1.8079	0.0446	-8.3336	QC'd by Sytravon
Inactive	-5.75	4.9549	0.364	-29.4824	3.3805	4	0 0 0 0 1	-1.3954	3.2535	0.7839	-59.1373	6.0E-4	-1.3954	QC'd by Sytravon
Inactive	-6.75	3.132	0.7843	0.8702	12.5	4	0 0 0 0 0	4.4963	10.2975	-0.4426	-1.3582	0.1626	4.4963	QC'd by Sytravon
Inactive				0	0	4		2.0548	-1.7066	-2.8833	-2.005	0.3693	2.0548	QC'd by Sytravon
Inactive				0	0	4		-5.6422	0.4339	-3.0268	-4.4255	-2.8516	-5.6422	QC'd by Sytravon
Inactive				0	0	4		0.2315	-0.9193	-0.9625	13.7196	-1.9704	0.2315	QC'd by Sytravon
Inactive	-5.05	4.9549	0.5023	-0.0525	7.5	4	0 0 0 0 1	5.313	2.7111	12.7202	1.5451	-0.0438	5.313	QC'd by Sytravon
Inactive				0	0	4		4.3883	-3.3207	-0.3808	-0.1461	-2.971	4.3883	QC'd by Sytravon
Inactive				0	0	4		5.7635	-0.6995	-1.7294	6.1024	1.8317	5.7635	QC'd by Sytravon
Inactive	-4.3	1.0693	0.8616	-4.2573	9.5	4	0 0 0 0 0	-1.8811	11.1484	8.5502	5.9885	4.608	-1.8811	QC'd by Sytravon
Inactive				0	0	4		-1.7273	-3.4115	-0.1881	-2.6331	-1.6916	-1.7273	QC'd by Sytravon
Inactive				0	0	4		4.3895	-3.0627	-1.1001	4.7802	0.8642	4.3895	QC'd by Sytravon
Inactive	-5	4.9549	0.6649	10.5	0.7021	4	0 0 0 0 0	13.7837	4.4863	-3.5816	7.2204	7.3678	13.7837	QC'd by Sytravon
Inactive				0	0	4		6.0179	3.343	6.8931	2.2936	4.5224	6.0179	QC'd by Sytravon
Inactive				0	0	4		11.3207	3.0878	5.164	2.5572	5.3615	11.3207	QC'd by Sytravon
Inactive				0	0	4		8.7383	3.2664	2.7307	3.2405	1.8463	8.7383	QC'd by Sytravon
Inactive	-4.05	2.7202	0.9497	-18.9142	-2.2922	4	0 0 0 0 0	-14.0952	-1.0768	-4.0059	-2.4795	-5.6228	-14.0952	QC'd by Sytravon
Inactive				0	0	4		-7.7765	-2.2569	-3.9959	-1.3451	0.1566	-7.7765	QC'd by Sytravon
Inactive	-4	4.9549	0.7054	-25.0658	-0.5	4	0 0 0 0 0	-17.5549	-2.6051	-3.8192	-2.6993	6.0774	-17.5549	QC'd by Sytravon
Inactive	-5.8	4.9549	0.4109	-5.3905	4	4	0 0 0 0 0	-2.4904	3.804	2.4492	-14.0754	0.8551	-2.4904	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：KB

External ID: CHEMBL1010477

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2002
Volume: 65
Issue: 10
First Page: 1457
Last Page: 1461
DOI: 10.1021/np010419i

Target ChEMBL ID: CHEMBL398
ChEMBL Target Name: KB
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
	IC50	=	51.4	ug.mL-1	Outside typical range
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM

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

来源：ChEMBL 靶标：Human respirovirus 3

External ID: CHEMBL949630

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 2001
Volume: 64
Issue: 10
First Page: 1266
Last Page: 1272
DOI: 10.1021/np010174+

Target ChEMBL ID: CHEMBL613126
ChEMBL Target Name: Human respirovirus 3
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
IC50	=	37.5	ug.mL-1
IC50	=	9.6	ug.mL-1
IC50	=	10.3	ug.mL-1
IC50	=	7.8	ug.mL-1
IC50	=	14.8	ug.mL-1
IC50	=	2.6	ug.mL-1

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

来源：ChEMBL 靶标：Trypanosoma brucei brucei

External ID: CHEMBL1010476

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2002
Volume: 65
Issue: 10
First Page: 1457
Last Page: 1461
DOI: 10.1021/np010419i

Target ChEMBL ID: CHEMBL612851
ChEMBL Target Name: Trypanosoma brucei brucei
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	IC50				Not Determined
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL949632

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2001
Volume: 64
Issue: 10
First Page: 1266
Last Page: 1272
DOI: 10.1021/np010174+

Standard Type	Standard Relation	Standard Value
TI	=	3.6
TI	=	19.1
TI	=	16
TI	=	17.5
TI	=	3
TI	=	24

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

来源：ChEMBL 靶标：Leishmania donovani

External ID: CHEMBL1010478

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2002
Volume: 65
Issue: 10
First Page: 1457
Last Page: 1461
DOI: 10.1021/np010419i

Target ChEMBL ID: CHEMBL367
ChEMBL Target Name: Leishmania donovani
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
	IC50				Not Determined
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL949631

Protocol: N/A

Comment: Journal: J. Nat. Prod.
Year: 2001
Volume: 64
Issue: 10
First Page: 1266
Last Page: 1272
DOI: 10.1021/np010174+

Standard Type	Standard Relation	Standard Value	Standard Units
LC50	=	136.6	ug.mL-1
LC50	=	182.4	ug.mL-1
LC50	=	165	ug.mL-1
LC50	=	136.5	ug.mL-1
LC50	=	44.7	ug.mL-1
LC50	=	62.5	ug.mL-1

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

来源：ChEMBL 靶标：Plasmodium falciparum

External ID: CHEMBL1010475

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 2002
Volume: 65
Issue: 10
First Page: 1457
Last Page: 1461
DOI: 10.1021/np010419i

Target ChEMBL ID: CHEMBL364
ChEMBL Target Name: Plasmodium falciparum
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
	IC50	=	0.22	ug.mL-1
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM
100	IC50	>	100000	nM

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

来源：ChEMBL 靶标：Reverse transcriptase/RNaseH

External ID: CHEMBL1018093

Protocol: N/A

Comment: Journal: J Nat Prod
Year: 1991
Volume: 54
Issue: 1
First Page: 143
Last Page: 154
DOI: 10.1021/np50073a012

Target ChEMBL ID: CHEMBL247
ChEMBL Target Name: Human immunodeficiency virus type 1 reverse transcriptase
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	Data Validity Comment
IC50	<	150	ug.mL-1	Outside typical range
IC50	>	200	ug.mL-1	Outside typical range
IC50	<	50	ug.mL-1
IC50	<	200	ug.mL-1	Outside typical range
IC50	>	200	ug.mL-1	Outside typical range
IC50	>	200	ug.mL-1	Outside typical range
IC50	>	200	ug.mL-1	Outside typical range
IC50	=	100	ug.mL-1	Outside typical range
IC50	=	71	ug.mL-1	Outside typical range
IC50	>	200	ug.mL-1	Outside typical range
IC50	<	200	ug.mL-1	Outside typical range
IC50	<	150	ug.mL-1	Outside typical range
IC50	<	150	ug.mL-1	Outside typical range
IC50	=	18	ug.mL-1
IC50	>	200	ug.mL-1	Outside typical range
IC50	=	18	ug.mL-1
IC50	>	200	ug.mL-1	Outside typical range
IC50	<	150	ug.mL-1	Outside typical range
IC50	>	200	ug.mL-1	Outside typical range
IC50	>	200	ug.mL-1	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：DNA polymerase beta

External ID: CHEMBL4669505

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 17.0
First Page: 115642
Last Page: 115642
DOI: 10.1016/j.bmc.2020.115642

Target ChEMBL ID: CHEMBL4343
ChEMBL Target Name: DNA polymerase beta
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Inhibition	=	25	%
Inhibition			%	Active
Inhibition			%	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：DNA polymerase beta

External ID: CHEMBL4669504

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 17.0
First Page: 115642
Last Page: 115642
DOI: 10.1016/j.bmc.2020.115642

Target ChEMBL ID: CHEMBL2392
ChEMBL Target Name: DNA polymerase beta
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Units	Activity Comment
Inhibition	%	Active
Inhibition	%	Active

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

来源：ChEMBL 靶标：DNA polymerase beta

External ID: CHEMBL4669507

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 17.0
First Page: 115642
Last Page: 115642
DOI: 10.1016/j.bmc.2020.115642

Target ChEMBL ID: CHEMBL4343
ChEMBL Target Name: DNA polymerase beta
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Inhibition	=	50	%
Inhibition			%	Active
Inhibition			%	Active

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

来源：ChEMBL 靶标：DNA polymerase beta

External ID: CHEMBL4669506

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 17.0
First Page: 115642
Last Page: 115642
DOI: 10.1016/j.bmc.2020.115642

Target ChEMBL ID: CHEMBL4343
ChEMBL Target Name: DNA polymerase beta
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Inhibition	=	50	%
Inhibition			%	Active
Inhibition			%	Active

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

来源：ChEMBL 靶标：Replicase polyprotein 1ab

External ID: CHEMBL4495582

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4523582
ChEMBL Target Name: Replicase polyprotein 1ab
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: SARS-CoV-2 Screening Data

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	13.77	%
Inhibition	=	2.35	%
Inhibition	=	21.17	%
Inhibition	=	18.36	%
Inhibition	=	5.381	%
Inhibition	=	18.17	%
Inhibition	=	10.15	%
Inhibition	=	29.56	%
Inhibition	=	18.27	%
Inhibition	=	11.42	%
Inhibition	=	15.4	%
Inhibition	=	7.437	%
Inhibition	=	-3.216	%
Inhibition	=	18	%
Inhibition	=	1.021	%
Inhibition	=	16.4	%
Inhibition	=	2.544	%
Inhibition	=	19.11	%
Inhibition	=	26.15	%
Inhibition	=	5.133	%

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

来源：ChEMBL 靶标：Staphylococcus aureus

External ID: CHEMBL4377181

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2019
Volume: 62
Issue: 19
First Page: 8665
Last Page: 8681
DOI: 10.1021/acs.jmedchem.8b01781

Target ChEMBL ID: CHEMBL352
ChEMBL Target Name: Staphylococcus aureus
ChEMBL Target Type: ORGANISM - Target is a complete organism
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value
FICI	<	0.5

83-48-7 靶点实验数据