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

来源：ChEMBL 靶标：Plasma

External ID: CHEMBL1781589

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Target ChEMBL ID: CHEMBL613652
ChEMBL Target Name: Plasma
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value
Fu	=	0.004
Fu	=	0.0021

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

来源：ChEMBL 靶标：Hexokinase-4

External ID: CHEMBL1781588

Protocol: N/A

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

Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Target ChEMBL ID: CHEMBL3820
ChEMBL Target Name: Hexokinase type IV
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
0.21	EC50	=	210	nM
0.09	EC50	=	90	nM

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

来源：ChEMBL 靶标：Retinoic acid receptor alpha

External ID: CHEMBL3224186

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: MedChemComm
Year: 2011
Volume: 2
Issue: 8
First Page: 771
Last Page: 774
DOI: 10.1039/C1MD00090J

Target ChEMBL ID: CHEMBL2055
ChEMBL Target Name: Retinoic acid receptor alpha
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
30	IC50	>	30000	nM

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1781590

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

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

Standard Type	Standard Relation	Standard Value	Standard Units
CL	=	1.9	mL.min-1.kg-1
CL	=	0.2	mL.min-1.kg-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: CHEMBL3224189

Protocol: N/A

Comment: Journal: MedChemComm
Year: 2011
Volume: 2
Issue: 8
First Page: 771
Last Page: 774
DOI: 10.1039/C1MD00090J

Standard Type	Activity Comment
Activity	Toxic
Activity	Non-toxic

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

来源：ChEMBL 靶标：Plasma

External ID: CHEMBL1781593

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Target ChEMBL ID: CHEMBL613424
ChEMBL Target Name: Plasma
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value
Fu	=	0.0044

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

来源：ChEMBL 靶标：Plasma

External ID: CHEMBL1781592

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Target ChEMBL ID: CHEMBL613431
ChEMBL Target Name: Plasma
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value
Fu	=	0.0146

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1781595

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

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

Standard Type	Standard Relation	Standard Value	Standard Units
F	=	99	%

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1781594

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

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

Standard Type	Standard Relation	Standard Value	Standard Units
T1/2	=	4.5	hr

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

来源：ChEMBL 靶标：Hexokinase-4

External ID: CHEMBL1788085

Protocol: N/A

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

Journal: Bioorg. Med. Chem. Lett.
Year: 2009
Volume: 19
Issue: 12
First Page: 3247
Last Page: 3252
DOI: 10.1016/j.bmcl.2009.04.107

Target ChEMBL ID: CHEMBL3820
ChEMBL Target Name: Hexokinase type IV
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
3.5	EC50	=	3500	nM
0.23	EC50	=	230	nM
0.06	EC50	=	60	nM
0.7	EC50	=	700	nM

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

来源：ChEMBL 靶标：Hexokinase-4

External ID: CHEMBL1788086

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2009
Volume: 19
Issue: 12
First Page: 3247
Last Page: 3252
DOI: 10.1016/j.bmcl.2009.04.107

Target ChEMBL ID: CHEMBL3820
ChEMBL Target Name: Hexokinase type IV
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Emax	=	23	%
Emax	=	96	%
Emax	=	81	%
Emax	=	148	%

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

来源：ChEMBL 靶标：Canis lupus familiaris

External ID: CHEMBL1781597

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Target ChEMBL ID: CHEMBL373
ChEMBL Target Name: Canis familiaris
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
T1/2	=	1.4	hr

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

来源：ChEMBL 靶标：Canis lupus familiaris

External ID: CHEMBL1781596

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Target ChEMBL ID: CHEMBL373
ChEMBL Target Name: Canis familiaris
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
CL	=	4.4	mL.min-1.kg-1

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

来源：ChEMBL 靶标：Hepatocyte

External ID: CHEMBL1781599

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Target ChEMBL ID: CHEMBL613362
ChEMBL Target Name: Hepatocyte
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
CL	<	1	uL.min-1.(10^6cells)-1

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

来源：ChEMBL 靶标：Canis lupus familiaris

External ID: CHEMBL1781598

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Target ChEMBL ID: CHEMBL373
ChEMBL Target Name: Canis familiaris
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
F	=	100	%

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

来源：ChEMBL 靶标：Hepatocyte

External ID: CHEMBL1781601

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Target ChEMBL ID: CHEMBL613690
ChEMBL Target Name: Hepatocyte
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
CL	<	1	uL.min-1.(10^6cells)-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: CHEMBL1781600

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2011
Volume: 21
Issue: 11
First Page: 3467
Last Page: 3470
DOI: 10.1016/j.bmcl.2011.03.093

Standard Type	Standard Relation	Standard Value	Standard Units
CL	<	1	uL.min-1.(10^6cells)-1

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

来源：ChEMBL 靶标：Hexokinase-4

External ID: CHEMBL4428660

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: 2016
Volume: 59
Issue: 15
First Page: 7167
Last Page: 7176
DOI: 10.1021/acs.jmedchem.6b00632

Target ChEMBL ID: CHEMBL3820
ChEMBL Target Name: Hexokinase type IV
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.4	Kd	=	400	nM
2	Kd	=	2000	nM

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

来源：ChEMBL 靶标：Hexokinase-4

External ID: CHEMBL1167927

Protocol: N/A

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

Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 11
First Page: 3875
Last Page: 3884
DOI: 10.1016/j.bmc.2010.04.038

Target ChEMBL ID: CHEMBL3820
ChEMBL Target Name: Hexokinase type IV
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
1.69	EC50	=	1690	nM
1	EC50	=	1000	nM
	EC50				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：Hexokinase-4

External ID: CHEMBL4428665

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2016
Volume: 59
Issue: 15
First Page: 7167
Last Page: 7176
DOI: 10.1021/acs.jmedchem.6b00632

Target ChEMBL ID: CHEMBL3820
ChEMBL Target Name: Hexokinase type IV
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
K	=	0.2	10'6/s/M
K	=	0.1	10'6/s/M
K	=	0.9	10'6/s/M
K	=	0.2	10'6/s/M

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: CHEMBL4513082

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
Inhibition	=	0.24	%
Inhibition	=	4.58	%
Inhibition	=	-0.3	%
Inhibition	=	-0.3	%
Inhibition	=	-0.04	%
Inhibition	=	-0.04	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	0.03	%
Inhibition	=	0	%
Inhibition	=	0.03	%
Inhibition	=	0	%
Inhibition	=	-0.27	%
Inhibition	=	-0.27	%
Inhibition	=	-0.08	%
Inhibition	=	-0.08	%
Inhibition	=	14.41	%
Inhibition	=	0.39	%

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: MTASE-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; Reagent; 2 uL; SMMTase Enzyme (2x) in reaction buffer, columns 1- 48.
2; Reagent; 1 uL; SAM (4x) in reaction buffer, columns 1-48.
3; Controls; 23 nL; DMSO in column 4; sinefungin in DMSO (0 uM - 40 uM) in 7-point 1:2 dilution series (n = 2) in column 2.
4; Compounds; 23 nL; Columns 5-48.
5; Reagent; 1 uL; Substrate (4x) in reaction buffer, columns 2-48.
6; Time; 20-30 min; Incubation.
7; Reagent; 1 uL; MTase-Glo reagent (5X), columns 1-48.
8; Time; 30 min; Incubation.
9; Reagent; 5 uL; MTase-Glo Detection reagent, columns 1-48.
10; Time; 30 min; Incubation, luminescence evolution.
11; Detection; Luminescence; ViewLux uHTS Microplate Imager (PerkinElmer).

NOTES (numbers refer to Sequence numbers above)
1, 2, 5. White Medium Binding Greiner 1536-well plates (Cat #789175-F, Greiner Bio-One, Monroe, NC); Reaction buffer: 50 mM Tris, pH 8.0, 3 mM MgCl2, 1 mM EDTA, 50 mM NaCl, 1 mM DTT, and 0.1 mg/mL BSA. Evaporation was prevented by covering assay plates with metal lids containing holes to allow gas diffusion.
1. Six SMMTase were profiled: HNMT, GNMT, PNMT, COMT, NNMT, GAMT
2. The corresponding SAM cofactor concentration was used for each SMMTase: HNMT - 9.3 uM SAM; GNMT - 12.1 uM SAM; PNMT - 3.6 uM SAM; COMT - 14.5 uM SAM; NNMT 11.9 uM SAM; GAMT - 5.6 uM SAM.
3, 4. Pintool transfer
5. The corresponding substrate was used for each enzyme: HNMT - 5.3 uM Histamine; GNMT - >500 uM Glycine; PNMT - 16.2 uM Norephinephrine; COMT - 13.7 uM Norephinephrine; NNMT - 3.8 uM Nicotinamide; GAMT - 2.5 uM Guanidinoacetate.6, 8, 10. Room temperature
6. Final reaction conditions: 10 nM COMT, 5 uM SAM, 15 uM norepinephrine, 50 mM Tris, pH 8.0, 3 mM MgCl2, 1 mM EDTA, 50 mM NaCl, 1 mM DTT, and 0.1 mg/mL BSA; refer to tables 2 and S1 for specific timing.
8. Conversion of SAH to ADP; MTase Glo Kit (Promega, Madison, WI).
10. Conversion of ADP to ATP and detection by UltraGlo luciferase; MTase Glo Kit (Promega, Madison, WI).
11. Settings: 20 s exposure, 1X binning, high gain, medium speed.

REFERENCES:
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.

Compound Ranking:
1. Compounds are assayed at single point activity (40 uM).
2. Active / Inactive compound calling is based on the results of the enzyme assay panel. ACTIVE compounds have PUBCHEM_ACTIVITY_SCORE = 50 and are compounds that have <= -50% max response in ANY ONE of the six enzymes. INACTIVE compounds have PUBCHEM_ACTIVITY_SCORE = 0 and are those that have >= -30% max response in ALL SIX enzymes. The remaining compounds are INCONCLUSIVE and have PUBCHEM_ACITIVITY_SCORE = 30.

COMT-Max_Response	GAMT-Max_Response	GNMT-Max_Response	HNMT-Max_Response	NNMT-Max_Response	PNMT-Max_Response
-14.477	-0.906	-64.36	-7.723	-13.221	-6.568
-97.283	-96.83			-99.246	-99.097
-11.662	-7.108	-69.542	-15.105	-18.57	-11.209
9.957	-8.37	-63.807	-27.029	-13.633	-0.512
-1.378	8.081	-1.801	-70.001	-9.255	-2.174
-4.184	-8.838	-45.186	-20.976	-17.93	-50.762
-64.186	-17.487	-82.517	-23.323	-14.889	-4.424
-28.27	-13.82	-44.132	-13.042	-22.645	-61.981
-95.918	6.395	-70.15	8.26	-8.601	-15.867
-6.36	6.696	-61.419	10.286	-22.134	-20.539
2.764	9.187	-5.28	1.889	-50.646	3.945
5.46	7.241	-52.163	2.748	-5.368	4.271
18.645		-5.1	-85.869	-4.465	17.42
-33.223	-8.861	-69.978	-8.649	-22.429	-13.542
-22.681	-17.904	-81.69	-53.866	-21.453	-18.314
3.649	-5.536	-6.193	-64.526	-18.858	-7.356
-17.938	-19.922	-61.7	-32.188	-41.884	-42.419
-0.033	6.877	8.069	-87.187	-3.608	2.522
66.248	12.293	-50.945	-8.947	-3.843	7.458
-0.714	0.817	-11.379	-86.711	-10.789	-2.627

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

来源：ChEMBL 靶标：Hexokinase-4

External ID: CHEMBL2025594

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: 2012
Volume: 20
Issue: 9
First Page: 2982
Last Page: 2991
DOI: 10.1016/j.bmc.2012.03.008

Target ChEMBL ID: CHEMBL3820
ChEMBL Target Name: Hexokinase type IV
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.0901	EC50	=	90.1	nM

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：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：ChEMBL 靶标：Canis lupus familiaris

External ID: CHEMBL1167946

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 11
First Page: 3875
Last Page: 3884
DOI: 10.1016/j.bmc.2010.04.038

Target ChEMBL ID: CHEMBL373
ChEMBL Target Name: Canis familiaris
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
F	=	100	%

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL1167945

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem.
Year: 2010
Volume: 18
Issue: 11
First Page: 3875
Last Page: 3884
DOI: 10.1016/j.bmc.2010.04.038

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

Standard Type	Standard Relation	Standard Value	Standard Units
F	=	90	%

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：NCGC 靶标：N/A

External ID: MDR001

Protocol: The HeLa derivative cell line, KB-3-1, and its colchicine-selected, P-gp-overexpressing subline, KB-8-5-11 were maintained in DMEM with 10% FCS and Pen/Strep with glutamine at 37 degree C in 5% CO2. For KB-8-5-11 cells, colchicine was added to the medium at a concentration of 100 ng/mL. HEK-293 cells transfected with empty vector (pcDNA) or vector containing human ABCB1 (MDR-19) or ABCG2 (R-5) have been described previously (Robey, Lin, Qiu, Chan & Bates, 2011) and were maintained in EMEM supplemented with 10% FCS, Pen/Strep and glutamine with 2 mg/ml G418 to select for the expression of the transporter. Cultures were confirmed to be free of mycoplasma infection using the MycoAlert Mycoplasma Detection Kit (Lonza, Walkersville, MD). For the screen, assay medium was identical to culture medium except for KB-8-5-11 where colchicine was excluded from the medium.

All cell lines were plated into 1536-well plates at 500 cells/well in 5 uL media. Compounds were then pinned in dose-response using a 1536-head pin tool (Kalypsis, San Diego, CA) and plates were incubated at 37 degree C in 5% CO2 for an additional 72 h. CellTiter-Glo reagent (Promega) was dispensed into the wells, incubated for 5 min and luminescence was read on a ViewLux instrument (Perkin-Elmer). Cytotoxic compounds were defined as those that yielded a curve class of -1.1, -1.2, -2.1, -2.2, -2.3, or -2.4, a maximum response of >50% and an AC50 of < 10 uM. Cherry-picked hits from screening analysis were tested with both the KB pair of cell lines, and the pcDNA (empty vector control) and MDR-19 (P-gp overexpressing) pair were tested, in the absence and presence of tariquidar.

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 0.0007609388 uM	Activity at 0.00267 uM	Activity at 0.00634 uM	Activity at 0.017 uM	Activity at 0.071 uM	Activity at 0.179 uM	Activity at 0.663 uM	Activity at 1.576 uM	Activity at 5.110 uM	Activity at 17.35 uM	Activity at 44.46 uM	Compound QC
Inactive			0					0	0	4		0	6.9422	0	2.3728	0	0.4583	0	5.8022	9.8216	0	0	0	QC'd by BIOMOL
Inactive			0					0	0	4		0	0	0	0.7879	1.0771	0	0	4.0917	0	4.9983	0	0	QC'd by BIOMOL
Inactive			0		-7.3792	4.9549	0.4146	0.8611	5.5	4	0 0 0 0 0 0 0 0 0 0 0	1.8373	0	9.1117	5.5344	8.2389	0	0	2.3051	0	4.4881	-0.9491	1.8373	QC'd by BIOMOL
Inactive			0		-5.1792	2.7202	0.8215	-20.6639	2.5	4	0 0 0 0 0 0 0 0 0 0 1	-6.0916	0	-2.7966	0.2285	8.0815	2.583	3.7354	7.3202	1.7166	-5.5554	-18.8865	-6.0916	QC'd by BIOMOL
Inactive			0					0	0	4		3.7495	7.2293	6.3714	5.6135	0	7.4829	0	1.6994	8.4113	0	0	3.7495	QC'd by BIOMOL
Inactive			0					0	0	4		6.3657	7.1953	7.3079	0	0	1.8794	5.9799	0	7.4799	0	0	6.3657	QC'd by BIOMOL
Inhibitor	14.818	35.5149	21	Partial curve; partial efficacy	-4.8292	3.0654	0.9214	-31.0149	4.5	-2.2	0 0 0 0 0 0 0 0 0 0 0	-30.4291	5.7772	8.8781	3.6683	4.227	4.7222	8.0186	4.5719	-4.2187	3.6532	-13.8256	-30.4291	QC'd by BIOMOL
Inactive			0					0	0	4		0	5.7817	5.8939	0	0	8.5995	0	0	6.0744	0	6.585	0	QC'd by BIOMOL
Inactive			0					0	0	4		-2.1045	0	8.2523	0	-2.1724	7.2216	0	7.3601	-2.8223	-6.1446	4.4899	-2.1045	QC'd by BIOMOL
Inactive			0		-4.4292	4.9549	0.4721	-18.445	1.5	4	0 0 0 0 0 0 0 0 0 0 0	-13.2875	0	7.0161	4.5375	5.0482	0	0	5.2422	-2.8732	-8.9018	6.1541	-13.2875	QC'd by BIOMOL
Inactive			0					0	0	4		9.4385	0	0	0	0.9321	0.5252	0	0	0	9.4894	0	9.4385	QC'd by BIOMOL
Inactive			0					0	0	4		-1.1894	0	6.5585	0	4.486	0	0.5381	0	4.8639	3.4664	2.4738	-1.1894	QC'd by BIOMOL
Inactive			0		-6.0792	4.9549	0.4047	5.5	0.1553	4	0 0 0 0 0 0 0 0 0 0 1	0	1.472	4.5108	0	0	0	-2.7872	0	8.3864	0	8.0615	0	QC'd by BIOMOL
Inactive			0					0	0	4		0	0	0.7173	0.6679	2.5617	8.0704	0	0	9.8105	0	8.9731	0	QC'd by BIOMOL
Inactive			0					0	0	4		1.1339	-2.3294	0	8.3935	0	0	9.7826	7.5714	6.4163	0	0	1.1339	QC'd by BIOMOL
Inactive			0		-9.0292	4.9549	0.3898	2	-12.7871	4	0 0 0 0 0 0 0 0 0 0 1	-4.0609	-8.9892	3.4212	-1.7578	7.1716	0.6137	5.2177	6.769	3.1957	-7.1191	-0.2144	-4.0609	QC'd by BIOMOL
Inhibitor	20.931	101.634	41	Partial curve; high efficacy	-4.6792	4.095	0.99	-99.5649	2.069	-2.1	0 0 0 0 0 0 0 0 0 0 0	-91.6804	5.2511	0	7.6294	0	3.8746	1.2696	0	0	0	-20.7764	-91.6804	QC'd by BIOMOL
Inactive			0					0	0	4		0	2.3204	0	2.2816	3.412	1.2564	1.6162	0	0	0	0.2287	0	QC'd by BIOMOL
Inactive			0		-4.5792	4.5045	0.7778	-24.8885	3.5	4	0 0 0 0 0 0 0 0 0 0 0	-22.8238	5.7426	8.6462	6.0217	3.7721	4.1656	9.0629	3.0606	-1.1003	-6.0335	1.2279	-22.8238	QC'd by BIOMOL
Inhibitor	33.1734	109.8312	10	Single point of activity	-4.4792	4.9549	0.9783	-109.3261	0.505	-3	0 0 0 0 0 0 0 0 0 0 0	-91.5629	-0.0109	-1.0575	1.0949	2.2698	9.4465	-3.4594	0	-7.4354	0	0	-91.5629	QC'd by BIOMOL

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: MDR002

Protocol: The HeLa derivative cell line, KB-3-1, and its colchicine-selected, P-gp-overexpressing subline, KB-8-5-11 were maintained in DMEM with 10% FCS and Pen/Strep with glutamine at 37 degree C in 5% CO2. For KB-8-5-11 cells, colchicine was added to the medium at a concentration of 100 ng/mL. HEK-293 cells transfected with empty vector (pcDNA) or vector containing human ABCB1 (MDR-19) or ABCG2 (R-5) have been described previously (Robey, Lin, Qiu, Chan & Bates, 2011) and were maintained in EMEM supplemented with 10% FCS, Pen/Strep and glutamine with 2 mg/ml G418 to select for the expression of the transporter. Cultures were confirmed to be free of mycoplasma infection using the MycoAlert Mycoplasma Detection Kit (Lonza, Walkersville, MD). For the screen, assay medium was identical to culture medium except for KB-8-5-11 where colchicine was excluded from the medium.

All cell lines were plated into 1536-well plates at 500 cells/well in 5 uL media. Compounds were then pinned in dose-response using a 1536-head pin tool (Kalypsis, San Diego, CA) and plates were incubated at 37 degree C in 5% CO2 for an additional 72 h. CellTiter-Glo reagent (Promega) was dispensed into the wells, incubated for 5 min and luminescence was read on a ViewLux instrument (Perkin-Elmer). Cytotoxic compounds were defined as those that yielded a curve class of -1.1, -1.2, -2.1, -2.2, -2.3, or -2.4, a maximum response of >50% and an AC50 of < 10 uM. Cherry-picked hits from screening analysis were tested with both the KB pair of cell lines, and the pcDNA (empty vector control) and MDR-19 (P-gp overexpressing) pair were tested, in the absence and presence of tariquidar.

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 0.00267 uM	Activity at 0.017 uM	Activity at 0.071 uM	Activity at 0.354 uM	Activity at 1.933 uM	Activity at 9.286 uM	Activity at 44.46 uM	Compound QC
Inhibitor	4.1095	35.9554	21	Complete curve; partial efficacy	-5.3862	1.4787	0.9847	-33.4554	2.5	-1.2	0 0 0 0 0 0 0	-32.4628	2.1833	5.9706	0	0	-5.6126	-25.295	-32.4628	QC'd by Axon Medchem
Inhibitor	14.581	34.6571	10	Partial curve; partial efficacy; poor fit	-4.8362	2.3332	0.9403	-32.1571	2.5	-2.4	0 0 0 0 0 0 0	-29.7143	0	0	0	7.4115	5.8195	-6.9018	-29.7143	QC'd by Tocris
Inactive			0		-4.8362	1.8617	0.9256	-16.6594	2.5	4	0 0 0 0 0 0 0	-14.7161	2.6212	0.58	1.0251	6.2829	1.7864	-3.3449	-14.7161	QC'd by Glixx
Inhibitor	1.636	66.1615	64	Complete curve; partial efficacy	-5.7862	2.7202	0.9997	-65.8116	0.3499	-1.2	0 0 0 0 0 0 0	-66.5014	0	0	0	0	-37.9408	-64.7373	-66.5014	QC'd by Glixx
Inactive			0		-4.6362	1.9673	0.7584	-23.667	-2.4671	4	0 0 0 0 0 0 0	-19.3058	-0.694	-0.3893	-3.2758	-10.1148	-2.3842	-5.3061	-19.3058	QC'd by SIGMA
Inactive			0		-4.7862	3.0654	1	-20.0675	0	4	0 0 0 0 0 0 0	-19.2229	0	0	0	0	0	-2.9492	-19.2229	QC'd by Axon Medchem
Inhibitor	10.3225	47.8362	21	Partial curve; partial efficacy	-4.9862	1.8851	0.9724	-41.8362	6	-2.2	0 0 0 0 0 0 0	-38.781	9.2093	6.0955	0	7.7141	5.1385	-14.8631	-38.781	QC'd by MedChem Express
Inactive			0					0	0	4		6.0178	2.4248	6.4136	1.8969	0	6.2132	0	6.0178	QC'd by Tocris
Inhibitor	29.0929	60.093	10	Single point of activity	-4.5362	4.9549	1	-60.0346	0.0584	-3	0 0 0 0 0 0 0	-54.4164	0	0	0	0	0	0	-54.4164	QC'd by Tocris
Inactive			0					0	0	4		-6.5432	0	0	0	0	0	-1.4393	-6.5432	QC'd by Tocris
Inhibitor	16.3601	36.8511	10	Partial curve; partial efficacy; poor fit	-4.7862	1.01	0.8986	-32.3511	4.5	-2.4	0 0 0 0 0 0 0	-23.6259	8.7897	0	8.6961	0	0	-7.2303	-23.6259	QC'd by Tocris
Inactive			0					0	0	4		9.2406	0	0	1.7514	3.4967	0	7.926	9.2406	QC'd by Glixx
Inhibitor	9.2	33.7152	10	Partial curve; partial efficacy; poor fit	-5.0362	1.4163	0.9706	-30.2152	3.5	-2.4	0 0 0 0 0 0 0	-27.2626	5.3147	2.6751	0	6.3042	0	-12.9935	-27.2626	QC'd by Tocris
Inhibitor	16.3601	52.6952	21	Partial curve; partial efficacy	-4.7862	1.2876	0.9602	-49.0421	3.653	-2.2	0 0 0 0 0 0 0	-37.7902	9.1493	0	0	5.1852	0	-13.7877	-37.7902	QC'd by Tocris
Inactive			0		-4.7862	4.4495	0.9565	-27.1196	3	4	0 1 0 0 0 0 0	-26.7664	0	-80.8549	5.9752	5.3786	0	0.9575	-26.7664	QC'd by Tocris
Inhibitor	0.5805	74.8185	26	Complete curve; partial efficacy	-6.2362	3.6772	0.9839	-72.7545	2.064	-1.2	0 0 0 0 0 0 0	-64.7375	1.5093	2.1407	2.7381	-9.5317	-70.5587	-81.6221	-64.7375	QC'd by MedChem Express
Inhibitor	18.3564	99.3241	10	Single point of activity	-4.7362	3.6272	0.9917	-97.7814	1.5427	-3	0 0 0 0 0 0 0	-94.2017	0	8.6442	0	-1.0446	0	-6.3447	-94.2017	QC'd by Tocris
Inhibitor	29.0929	85.8302	10	Single point of activity	-4.5362	4.9549	0.9979	-84.331	1.4991	-3	0 0 0 0 0 0 0	-76.6062	0.5645	0	0	2.1433	2.1495	3.4024	-76.6062	QC'd by MedChem Express
Inhibitor	12.9953	49.1721	21	Partial curve; partial efficacy	-4.8862	2.2526	0.9678	-45.6725	3.4996	-2.2	0 0 0 0 0 0 0	-42.1761	7.8315	0.285	0	1.2696	6.3138	-12.2728	-42.1761	QC'd by Tocris
Inactive			0		-4.6862	1.8851	0.8683	-38.0965	-12.0167	4	0 0 0 0 0 0 0	-33.4065	-7.5139	-13.5025	-14.684	-16.035	-8.8732	-16.7676	-33.4065	QC'd by Selleck

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL865100

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

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

Standard Type	Standard Relation	Standard Value	Standard Units
CL	<	1	uL.min-1.(10^6cells)-1
CL	<	1	uL.min-1.(10^6cells)-1

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL865101

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

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

Standard Type	Standard Relation	Standard Value
Fu	=	0.0026
Fu	=	0.004

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL865102

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

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

Standard Type	Standard Relation	Standard Value	Standard Units
CL/F	=	1461	mL.min-1.kg-1
CL/F	=	475	mL.min-1.kg-1

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL865097

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

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

Standard Type	Standard Relation	Standard Value	Standard Units
CL	=	3.8	mL.min-1.kg-1
CL	=	1.9	mL.min-1.kg-1

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

来源：ChEMBL 靶标：Canis lupus familiaris

External ID: CHEMBL865107

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

Target ChEMBL ID: CHEMBL373
ChEMBL Target Name: Canis familiaris
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
Fu	=	0.0064
Fu	=	0.0146

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

来源：ChEMBL 靶标：Canis lupus familiaris

External ID: CHEMBL865108

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

Target ChEMBL ID: CHEMBL373
ChEMBL Target Name: Canis familiaris
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
CL/F	=	1359	mL.min-1.kg-1
CL/F	=	301	mL.min-1.kg-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: CHEMBL3301363

Protocol: N/A

Comment: Data Source: AstraZeneca DMPK/physicochemical

Standard Type	Standard Value
LogD7.4	1.56
LogD7.4	1.39
LogD7.4	-0.78
LogD7.4	2.22
LogD7.4	3
LogD7.4	1.91
LogD7.4	-0.84
LogD7.4	1.19
LogD7.4	-1.08
LogD7.4	3.08
LogD7.4	3.65
LogD7.4	-0.5
LogD7.4	2.43
LogD7.4	2.3
LogD7.4	3.65
LogD7.4	4.3
LogD7.4	3.26
LogD7.4	2.55
LogD7.4	1.69
LogD7.4	1.46

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

来源：ChEMBL 靶标：Canis lupus familiaris

External ID: CHEMBL865103

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

Target ChEMBL ID: CHEMBL373
ChEMBL Target Name: Canis familiaris
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
CL	=	8.7	mL.min-1.kg-1
CL	=	4.4	mL.min-1.kg-1

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：N/A

External ID: CHEMBL3301364

Protocol: N/A

Comment: Data Source: AstraZeneca DMPK/physicochemical

PubChem Standard Value	Standard Type	Standard Value	Standard Units
0.2	Solubility	200	nM
0.1	Solubility	100	nM
79.4	Solubility	79400	nM
741.3	Solubility	741300	nM
1445.4	Solubility	1445400	nM
151.4	Solubility	151400	nM
245.5	Solubility	245500	nM
239.9	Solubility	239900	nM
1445.4	Solubility	1445400	nM
1445.4	Solubility	1445400	nM
50.1	Solubility	50100	nM
154.9	Solubility	154900	nM
144.5	Solubility	144500	nM
10.5	Solubility	10500	nM
426.6	Solubility	426600	nM
407.4	Solubility	407400	nM
457.1	Solubility	457100	nM
9.1	Solubility	9100	nM
2.1	Solubility	2100	nM
158.5	Solubility	158500	nM

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

来源：ChEMBL 靶标：Canis lupus familiaris

External ID: CHEMBL865106

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

Target ChEMBL ID: CHEMBL373
ChEMBL Target Name: Canis familiaris
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
CL	<	1	uL.min-1.(10^6cells)-1
CL	<	1	uL.min-1.(10^6cells)-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: CHEMBL3301366

Protocol: N/A

Comment: Data Source: AstraZeneca DMPK/physicochemical

Standard Type	Standard Value	Standard Units
PPB	78.41	%
PPB	43.14	%
PPB	82.72	%
PPB	87.62	%
PPB	82.05	%
PPB	99.71	%
PPB	99.3	%
PPB	34.42	%
PPB	97.95	%
PPB	93.1	%
PPB	94.79	%
PPB	93.53	%
PPB	86.85	%
PPB	98.47	%
PPB	99.85	%
PPB	98.47	%
PPB	75.12	%
PPB	99.36	%
PPB	81.36	%
PPB	83.04	%

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL865117

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

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

Standard Type	Activity Comment
Activity	Dose-dependent effect

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

来源：ChEMBL 靶标：Rattus norvegicus

External ID: CHEMBL865111

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

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

Standard Type	Standard Relation	Standard Value	Standard Units
F	=	99	%

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

来源：ChEMBL 靶标：Histone deacetylase 6

External ID: CHEMBL4808149

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL1865
ChEMBL Target Name: Histone deacetylase 6
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: Fraunhofer Institute HDAC6 screening

Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
Inhibition	=	-13.63	%	Outside typical range
Inhibition	=	-37.85	%	Outside typical range
Inhibition	=	-31.68	%	Outside typical range
Inhibition	=	-40.84	%	Outside typical range
Inhibition	=	-33.51	%	Outside typical range
Inhibition	=	-11.71	%	Outside typical range
Inhibition	=	-12.48	%	Outside typical range
Inhibition	=	8.75	%
Inhibition	=	-57.22	%	Outside typical range
Inhibition	=	-43.91	%	Outside typical range
Inhibition	=	-42.06	%	Outside typical range
Inhibition	=	25.26	%
Inhibition	=	31.78	%
Inhibition	=	-63.83	%	Outside typical range
Inhibition	=	1.14	%
Inhibition	=	-17.63	%	Outside typical range
Inhibition	=	14.49	%
Inhibition	=	3.28	%
Inhibition	=	10.08	%
Inhibition	=	13.93	%

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

来源：ChEMBL 靶标：Homo sapiens

External ID: CHEMBL865112

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2006
Volume: 16
Issue: 10
First Page: 2705
Last Page: 2709
DOI: 10.1016/j.bmcl.2006.02.022

Target ChEMBL ID: CHEMBL372
ChEMBL Target Name: Homo sapiens
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
Fu	=	0.0044

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

来源：ChEMBL 靶标：Histone deacetylase 6

External ID: CHEMBL4808150

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL1865
ChEMBL Target Name: Histone deacetylase 6
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: Fraunhofer Institute HDAC6 screening

Standard Type	Standard Relation	Standard Value	Standard Units
Inhibition	=	-7.39	%
Inhibition	=	-3.08	%
Inhibition	=	97.8	%
Inhibition	=	-9.09	%
Inhibition	=	47.05	%
Inhibition	=	-5.94	%
Inhibition	=	-0.48	%
Inhibition	=	-2.98	%
Inhibition	=	1.42	%
Inhibition	=	12.25	%
Inhibition	=	-2.13	%
Inhibition	=	-4.43	%
Inhibition	=	4.53	%
Inhibition	=	-5.82	%
Inhibition	=	10.36	%
Inhibition	=	-1.3	%
Inhibition	=	12.9	%
Inhibition	=	-3.37	%
Inhibition	=	3.17	%
Inhibition	=	-0.97	%

851884-87-2 靶点实验数据