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: CHEMBL4434541

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2019
Volume: 29
Issue: 16
First Page: 2070
Last Page: 2075
DOI: 10.1016/j.bmcl.2019.07.015

Standard Type	Standard Relation	Standard Value
Ratio IC50	=	4
Ratio IC50	=	211

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

来源：ChEMBL 靶标：TGF-beta receptor type-1

External ID: CHEMBL4434543

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2019
Volume: 29
Issue: 16
First Page: 2070
Last Page: 2075
DOI: 10.1016/j.bmcl.2019.07.015

Target ChEMBL ID: CHEMBL4439
ChEMBL Target Name: TGF-beta receptor type I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Units	Activity Comment
Inhibition	%	Active

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

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL4614194

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
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 Units	Activity Comment
Inhibition	%	Active

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

来源：ChEMBL 靶标：TGF-beta receptor type-1

External ID: CHEMBL4614186

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL4439
ChEMBL Target Name: TGF-beta receptor type I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	1	%

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

来源：ChEMBL 靶标：Mitogen-activated protein kinase 14

External ID: CHEMBL4614185

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL260
ChEMBL Target Name: MAP kinase p38 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

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	4	%

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

来源：ChEMBL 靶标：TGF-beta receptor type-1

External ID: CHEMBL4614188

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: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL4439
ChEMBL Target Name: TGF-beta receptor type I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
2.2	IC50	=	2200	nM

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

来源：ChEMBL 靶标：Mitogen-activated protein kinase 14

External ID: CHEMBL4614187

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: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL260
ChEMBL Target Name: MAP kinase p38 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
1.15	IC50	=	1150	nM

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

来源：ChEMBL 靶标：TGF-beta receptor type-1

External ID: CHEMBL4188411

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: 2018
Volume: 26
Issue: 5
First Page: 1026
Last Page: 1034
DOI: 10.1016/j.bmc.2018.01.014

Target ChEMBL ID: CHEMBL4439
ChEMBL Target Name: TGF-beta receptor type I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
0.001	IC50	=	1	nM
0.0034	IC50	=	3.4	nM
0.0052	IC50	=	5.2	nM
0.062	IC50	=	62	nM
	Ki(app)				Not Determined
0.0039	IC50	=	3.9	nM

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

来源：ChEMBL 靶标：TGF-beta receptor type-2

External ID: CHEMBL4188412

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: 2018
Volume: 26
Issue: 5
First Page: 1026
Last Page: 1034
DOI: 10.1016/j.bmc.2018.01.014

Target ChEMBL ID: CHEMBL4267
ChEMBL Target Name: TGF-beta receptor type II
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
15	IC50	>	15000	nM
0.31	IC50	=	310	nM
15	IC50	>	15000	nM
0.57	IC50	=	570	nM
0.81	IC50	=	810	nM

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

来源：NCGC 靶标：

External ID: APP-Toga-CHIKV-nsp2-p

Protocol: PROTOCOL TABLE (as described by Inglese J, Shamu CE and Guy RK. 2007)
SEQUENCE No. (e.g., 1, 2, 3, etc.); PARAMETER (e.g., Cells, Incubation, Reagent, etc.); VALUE; DESCRIPTION.
1; Control / Compound; 20 nL; Echo 655 acoustic dispenser, Greiner 1536-well solid bottom black plate.
2; Enzyme; 4 uL; BioRAPTR FRD liquid dispenser (Beckman Coulter).
3; Incubation; 15 min; room temperature.
4; Reagent; 4 uL; 2.5 uM Peptide 2 substrate.
5; Incubation; 1 hr; room temperature.
6; Detection; Fluorescence; WiewLux microplate reader (PerkinElmer), 525 nm excitation, 598/25 nm emission.

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

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

Comment: Disclaimer:
Although all reasonable efforts have been made to ensure the accuracy and reliability of the data, caution should be exercised when interpreting the results as artifacts are possible from nonspecific effects such as assay signal interference. The curve fitting and activity calls presented here are based on the NCATS analysis methods [1].

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

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

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

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

来源：ChEMBL 靶标：Aurora kinase A

External ID: CHEMBL5067447

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4722
ChEMBL Target Name: Serine/threonine-protein kinase Aurora-A
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: EUbOPEN Chemogenomic Library

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Delta TM	=	0.05675	C	Thermal Shift Assay
Delta TM	=	0.06056	C	Thermal Shift Assay
Delta TM	=	-0.26	C
Delta TM	=	0.05	C	Thermal Shift Assay
Delta TM	=	0.2158	C	Thermal Shift Assay
Delta TM	=	0.1132	C	Thermal Shift Assay
Delta TM	=	-0.21	C	Thermal Shift Assay
Delta TM	=	0.07973	C	Thermal Shift Assay
Delta TM	=	0.3724	C	Thermal Shift Assay
Delta TM	=	-0.3	C
Delta TM	=	-0.04	C	Thermal Shift Assay
Delta TM	=	-0.08	C	Thermal Shift Assay
Delta TM	=	-0.49	C	Thermal Shift Assay
Delta TM	=	0.08515	C	Thermal Shift Assay
Delta TM	=	0.01057	C	Thermal Shift Assay
Delta TM	=	0	C	Thermal Shift Assay
Delta TM	=	0.1944	C	Thermal Shift Assay
Delta TM	=	2.51	C	Thermal Shift Assay
Delta TM	=	-0.01	C	Thermal Shift Assay
Delta TM	=	-0.24	C	Thermal Shift Assay

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

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL4614198

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
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	=	3.1	%

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

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL4614197

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
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	=	85.2	%

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

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL4614200

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
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	=	8.5	%

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

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL4614199

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
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	=	3.2	%

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

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL4614202

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
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	=	3.7	%

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

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL4614201

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
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	=	87.7	%

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

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL4614204

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
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	=	5.7	%

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

来源：ChEMBL 靶标：HCT-116

External ID: CHEMBL4614203

Protocol: N/A

Comment: Journal: Bioorg Med Chem Lett
Year: 2020
Volume: 30
Issue: 2
First Page: 126822
Last Page: 126822
DOI: 10.1016/j.bmcl.2019.126822

Target ChEMBL ID: CHEMBL394
ChEMBL Target Name: HCT-116
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	=	2.8	%

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

来源：ChEMBL 靶标：Fibroblast

External ID: CHEMBL4725213

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL5314315
ChEMBL Target Name: Fibroblast
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: EUbOPEN Chemogenomic Library

Standard Type	Standard Relation	Standard Value
Growth Rate	=	-0.32
Growth Rate	=	-0.85
Growth Rate	=	0.66
Growth Rate	=	0.58
Growth Rate	=	0.86
Growth Rate	=	0.06
Growth Rate	=	0.1
Growth Rate	=	0.63
Growth Rate	=	0.67
Growth Rate	=	0.46
Growth Rate	=	0.87
Growth Rate	=	0
Growth Rate	=	0.46
Growth Rate	=	0.87
Growth Rate	=	-0.42
Growth Rate	=	-0.57
Growth Rate	=	-0.81
Growth Rate	=	0.2
Growth Rate	=	0.77
Growth Rate	=	0.4

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

来源：ChEMBL 靶标：HEK-293T

External ID: CHEMBL4725212

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL3706568
ChEMBL Target Name: HEK-293T
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: EUbOPEN Chemogenomic Library

Standard Type	Standard Relation	Standard Value
Growth Rate	=	0.66
Growth Rate	=	0.47
Growth Rate	=	0.81
Growth Rate	=	0.62
Growth Rate	=	0.92
Growth Rate	=	0.99
Growth Rate	=	-0.15
Growth Rate	=	-0.01
Growth Rate	=	0.69
Growth Rate	=	0.27
Growth Rate	=	0.71
Growth Rate	=	0.38
Growth Rate	=	0.78
Growth Rate	=	0.46
Growth Rate	=	0.9
Growth Rate	=	0.97
Growth Rate	=	0.97
Growth Rate	=	0.5
Growth Rate	=	0.33
Growth Rate	=	0.54

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

来源：ChEMBL 靶标：U2OS

External ID: CHEMBL4725214

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL615023
ChEMBL Target Name: U2OS
ChEMBL Target Type: CELL-LINE - Target is a specific cell-line
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Data Source: EUbOPEN Chemogenomic Library

Standard Type	Standard Relation	Standard Value
Growth Rate	=	0.94
Growth Rate	=	0.96
Growth Rate	=	0.56
Growth Rate	=	0.78
Growth Rate	=	0.8
Growth Rate	=	0.92
Growth Rate	=	0.78
Growth Rate	=	-0.28
Growth Rate	=	-0.1
Growth Rate	=	0.54
Growth Rate	=	0.58
Growth Rate	=	0.72
Growth Rate	=	0.97
Growth Rate	=	0.76
Growth Rate	=	0.97
Growth Rate	=	0.82
Growth Rate	=	0.75
Growth Rate	=	0.87
Growth Rate	=	0.77
Growth Rate	=	0.78

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：ChEMBL 靶标：Transforming growth factor beta-2 proprotein

External ID: CHEMBL5264168

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2018
Volume: 157
First Page: 582
Last Page: 598
DOI: 10.1016/j.ejmech.2018.08.028

Target ChEMBL ID: CHEMBL3217393
ChEMBL Target Name: Transforming growth factor beta-2
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
0.97	IC50	=	970	nM

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

来源：ChEMBL 靶标：Mitogen-activated protein kinase 1

External ID: CHEMBL5066518

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL4040
ChEMBL Target Name: MAP kinase ERK2
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: EUbOPEN Chemogenomic Library

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Delta TM	=	-0.03532	C	Thermal Shift Assay
Delta TM	=	-0.09791	C	Thermal Shift Assay
Delta TM	=	-0.72	C
Delta TM	=	0.39	C	Thermal Shift Assay
Delta TM	=	0.6544	C	Thermal Shift Assay
Delta TM	=	0.01068	C	Thermal Shift Assay
Delta TM	=	0.05	C	Thermal Shift Assay
Delta TM	=	0.3911	C	Thermal Shift Assay
Delta TM	=	-0.1368	C	Thermal Shift Assay
Delta TM	=	0.38	C
Delta TM	=	0.18	C	Thermal Shift Assay
Delta TM	=	0.02	C	Thermal Shift Assay
Delta TM	=	0.24	C	Thermal Shift Assay
Delta TM	=	-0.1886	C	Thermal Shift Assay
Delta TM	=	-0.3286	C	Thermal Shift Assay
Delta TM	=	-0.9406	C	Thermal Shift Assay
Delta TM	=	-0.6238	C	Thermal Shift Assay
Delta TM	=	0.17	C	Thermal Shift Assay
Delta TM	=	0.35	C	Thermal Shift Assay
Delta TM	=	0.08	C	Thermal Shift Assay

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

来源：ChEMBL 靶标：TGF-beta receptor type-1

External ID: CHEMBL3635884

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: 2015
Volume: 25
Issue: 22
First Page: 5228
Last Page: 5231
DOI: 10.1016/j.bmcl.2015.09.058

Target ChEMBL ID: CHEMBL4439
ChEMBL Target Name: TGF-beta receptor type I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.00976	IC50	=	9.76	nM
0.0121	IC50	=	12.1	nM
0.00923	IC50	=	9.23	nM

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

来源：ChEMBL 靶标：TGF-beta receptor type-1

External ID: CHEMBL4361677

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2019
Volume: 180
First Page: 15
Last Page: 27
DOI: 10.1016/j.ejmech.2019.07.013

Target ChEMBL ID: CHEMBL4439
ChEMBL Target Name: TGF-beta receptor type I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Units	Activity Comment
Inhibition	%	Active

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

来源：ChEMBL 靶标：TGF-beta receptor type-1

External ID: CHEMBL3635887

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2015
Volume: 25
Issue: 22
First Page: 5228
Last Page: 5231
DOI: 10.1016/j.bmcl.2015.09.058

Target ChEMBL ID: CHEMBL4439
ChEMBL Target Name: TGF-beta receptor type I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Relation	Standard Value	Standard Units
Activity	=	45	%
Activity	=	140	%
Activity	=	35	%

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

来源：ChEMBL 靶标：TGF-beta receptor type-1

External ID: CHEMBL4361676

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2019
Volume: 180
First Page: 15
Last Page: 27
DOI: 10.1016/j.ejmech.2019.07.013

Target ChEMBL ID: CHEMBL4439
ChEMBL Target Name: TGF-beta receptor type I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Standard Type	Standard Units	Activity Comment
Inhibition	%	Active

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL3635886

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2015
Volume: 25
Issue: 22
First Page: 5228
Last Page: 5231
DOI: 10.1016/j.bmcl.2015.09.058

Standard Type	Standard Relation	Standard Value
Ratio IC50	=	19
Ratio IC50	=	6
Ratio IC50	=	225

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

来源：ChEMBL 靶标：Mitogen-activated protein kinase 14

External ID: CHEMBL3635885

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: 2015
Volume: 25
Issue: 22
First Page: 5228
Last Page: 5231
DOI: 10.1016/j.bmcl.2015.09.058

Target ChEMBL ID: CHEMBL260
ChEMBL Target Name: MAP kinase p38 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
0.399	IC50	=	399	nM
0.766	IC50	=	766	nM
0.209	IC50	=	209	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: 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：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：N/A

External ID: CHEMBL4361672

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2019
Volume: 180
First Page: 15
Last Page: 27
DOI: 10.1016/j.ejmech.2019.07.013

Standard Type	Standard Relation	Standard Value
Ratio IC50	=	4
Ratio IC50	=	218
Ratio IC50	=	235

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

来源：ChEMBL 靶标：Mitogen-activated protein kinase 14

External ID: CHEMBL4361671

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2019
Volume: 180
First Page: 15
Last Page: 27
DOI: 10.1016/j.ejmech.2019.07.013

Target ChEMBL ID: CHEMBL260
ChEMBL Target Name: MAP kinase p38 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
10	IC50	>	10000	nM
3.8	IC50	=	3800	nM
10	IC50	>	10000	nM

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

来源：ChEMBL 靶标：TGF-beta receptor type-1

External ID: CHEMBL4361670

Protocol: N/A

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

Journal: Eur J Med Chem
Year: 2019
Volume: 180
First Page: 15
Last Page: 27
DOI: 10.1016/j.ejmech.2019.07.013

Target ChEMBL ID: CHEMBL4439
ChEMBL Target Name: TGF-beta receptor type I
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units
0.312	IC50	=	312	nM
0.055	IC50	=	55	nM
0.03	IC50	=	30	nM

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

来源：24139 靶标：N/A

External ID: Rucaparib conditional drug screen of ovarian cancer cells

Protocol: The 395-compound library was purchased from Selleck Chemicals and targets a broad
range of cancer-related pathways. Drugs were diluted to an 8-
point dose curve incorporating a 3-fold dilution step. The highest final drug concentrations
were 5 muM; DMSO or PBS remained consistent across the wells at 0.05%. Cells were
seeded at ~30% confluence in 384-well microtiter plates. The next day, drugs were added
using a CyBio FeliX liquid handler (Analytik Jena AG), and cells were further incubated for
an additional 144 h. Cell viability was determined using CellTiter-Glo(R) 2.0 and a BioTek
H4 Synergy plate reader. Single agent responses were normalized to the solvent
concentration (either 0.05% PBS or DMSO) while the combination drug responses were
normalized to the solvent concentration and 10 uM of rucaparib. Z factors were calculated
for each microtiter plate to ensure adequate screening quality.

Comment: A tested drug concentration is considered active when it has a normalized percent viability less than 100%.

CAS	Cell_line	rucaparib_conc	compound_conc	normalized_percent_viability	compound_name	SMILES
387867-13-2	OCI-C5x	0	1.95E-8	98.44581603	Tandutinib (MLN518)	C1=C(C(=CC2=C1N=CN=C2N3CCN(CC3)C(NC4=CC=C(C=C4)OC(C)C)=O)OC)OCCCN5CCCCC5
387867-13-2	OCI-C5x	0	7.81E-8	105.4182649	Tandutinib (MLN518)	C1=C(C(=CC2=C1N=CN=C2N3CCN(CC3)C(NC4=CC=C(C=C4)OC(C)C)=O)OC)OCCCN5CCCCC5
387867-13-2	OCI-C5x	0	3.05E-10	103.4653304	Tandutinib (MLN518)	C1=C(C(=CC2=C1N=CN=C2N3CCN(CC3)C(NC4=CC=C(C=C4)OC(C)C)=O)OC)OCCCN5CCCCC5
387867-13-2	OCI-C5x	0	1.25E-6	116.6830792	Tandutinib (MLN518)	C1=C(C(=CC2=C1N=CN=C2N3CCN(CC3)C(NC4=CC=C(C=C4)OC(C)C)=O)OC)OCCCN5CCCCC5
387867-13-2	OCI-P5x	0	5.0E-6	86.18167609	Tandutinib (MLN518)	C1=C(C(=CC2=C1N=CN=C2N3CCN(CC3)C(NC4=CC=C(C=C4)OC(C)C)=O)OC)OCCCN5CCCCC5
387867-13-2	OCI-P5x	2.0E-5	3.13E-7	146.2440526	Tandutinib (MLN518)	C1=C(C(=CC2=C1N=CN=C2N3CCN(CC3)C(NC4=CC=C(C=C4)OC(C)C)=O)OC)OCCCN5CCCCC5
387867-13-2	OCI-P5x	2.0E-5	7.81E-8	115.2946934	Tandutinib (MLN518)	C1=C(C(=CC2=C1N=CN=C2N3CCN(CC3)C(NC4=CC=C(C=C4)OC(C)C)=O)OC)OCCCN5CCCCC5
387867-13-2	OCI-C5x	1.0E-5	4.88E-9	111.5049869	Tandutinib (MLN518)	C1=C(C(=CC2=C1N=CN=C2N3CCN(CC3)C(NC4=CC=C(C=C4)OC(C)C)=O)OC)OCCCN5CCCCC5
171235-71-5	OCI-C5x	0	1.22E-9	110.3190489	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-P5x	2.0E-5	3.13E-7	91.298805	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-P5x	2.0E-5	7.81E-8	90.00294196	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-P5x	0	5.0E-6	88.26242556	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-C5x	0	3.05E-10	119.5103986	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-P5x	0	3.13E-7	92.31053176	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-P5x	0	7.81E-8	92.60337348	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-P5x	0	1.95E-8	99.98664107	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-P5x	0	1.25E-6	86.03710969	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-C5x	1.0E-5	5.0E-6	112.1402411	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-C5x	1.0E-5	1.25E-6	134.2448013	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O
171235-71-5	OCI-C5x	1.0E-5	3.13E-7	113.9128147	TAPI-1	C1=CC=C2C(=C1)C=CC(=C2)C[C@@H](C(N[C@H](C(NCCN)=O)C)=O)NC(C(CC(C)C)CC(NO)=O)=O

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

来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School 靶标：Cellular tumor antigen p53

External ID: HMS1485

Protocol: Prior to screening, HeLa cells were transduced with a lentivirus carrying the vector PHAGE-N CMVt N-RIG3 p53(R273C) encoding constitutively expressed SGFP2 fused to histone 2B and mRuby-p53(R273C). Following transduction, the cells were selected using neomycin and fluorescent activated cell sorting. The day before the compound treatment, cells were plated (750 cells/well) in a final volume of 30 L/well of Dulbecco's modified Eagle's medium (DMEM) supplemented with 10% (v/v) fetal bovine serum using a Thermo Combi. Plates were spun for 45 s at 500 rpm and incubated overnight (~24 h) at 37 degrees C, 5% CO2.

On the day of the screening, 33 nL of each compound was transferred to assay wells via a custom pin-transfer workstation. Additionally, 33 nL of positive (Velcade 300 M) and negative (DMSO 100%) controls were transferred to each plate into the corresponding columns that did not contain experimental compounds. For every compound library plate, there were two daughter plates (A and B). Plates were stacked 5 high, covered with lids, and incubated at 37 degrees C for 24h and 48h.

Assay plates were read using an Acumen Laser Scanning Cytometer 24h and 48h after compound treatment, using the following settings: For SGFP2 (channel 2), the 488 nm laser was used, with 6 mW output, 600 voltage gain and sensitivity threshold at 1; and for mRuby (channel 3), the 561 nm laser was used, with 8 mW output, 600 voltage gain and sensitivity threshold at 1.

Comment: Total nuclei and %p53 positive was calculated for all wells at 24 and 48h using the Cellista software. Percentage of p53 positive cells values were normalized to the positive and negative controls to determine a normalized percent of p53 activation. This was done on a per plate basis. The proteasome inhibitor Velcade (Adipogen, AG-CR1-3602-M005) at 330 nM was used as positive control while only the vehicle (DMSO, Sigma, D8418, 0.1% final concentration) was used as negative control. From these values the following normalized values were calculated (for both 24h and 48h): Normalized total nuclei = (total nuclei in experimental well / plate average negative control total nuclei) * 100. Normalized %p53 positive = (%p53 positive in experimental well - plate average negative control %p53 positive cells) / (plate average positive control %p53 positive cells - plate average negative control %p53 positive cells) * 100.

Based on the normalized percent p53 positive values, a compound was considered active when replicate average normalized % p53 positive cells > 50% for either or both time points. Activity scores were based on the replicate average normalized %p53 positive cells at 24hr. Values less than 0 were set to 0, and values > 100 were set to 100 (100% activity). Compounds with an activity score > 50 were considered active; some compounds were scored active despite having an activity score < 50 since % p53 positive cells was > 50% only at 48hr.

The average normalized total nuclei values were categorized as:
Very Low: x < 25%
Low: 25% < X > 50%
Medium: 50% < X > 75%
High: x < 75%

The average normalized % of p53 positive cells values were categorized as:
Low: x < 25%
Medium: 25% < X > 50%
Strong: 50% < X > 75%
Very Strong: x < 75%

Compounds that scored as strong or very strong in this classification (at either time point) were selected for follow up.

TotalNuclei_24h_A	%Pos_24h_A	TotalNuclei_24h_B	%Pos_24h_B	TotalNuclei_48h_A	%Pos_48h_A	TotalNuclei_48h_B	%Pos_48h_B	TotalNuclei_Norm_A_24h	%Pos_Norm_A_24h	TotalNuclei_Norm_B_24h	%Pos_Norm_B_24h	TotalNuclei_Norm_A_48h	%Pos_Norm_A_48h	TotalNuclei_Norm_B_48h	%Pos_Norm_B_48h	Avg_TotalNuclei_Norm_24h	Avg_%Pos_Norm_24h	Avg_TotalNuclei_Norm_48h	Avg_%Pos_Norm_48h	Viability 24h	Viability 48h	Hit 24h	Hit 48h	Molar Concentration
1208	0.166	1233	0.324	1534	0.0652	1567	0.128	107.5241301	0.014207932	114.2526206	0.301056209	111.5408212	-0.200936304	115.8595194	-0.078440722	110.8883753	0.15763207	113.7001703	-0.139688513	High	High	Low	Low	123 uM
1278	0.0782	1173	0.341	1644	0.304	1525	0.262	113.754833	-0.105094533	108.6928824	0.324276435	119.5391852	0.073652809	112.754159	0.076453966	111.2238577	0.109590951	116.1466721	0.075053388	High	High	Low	Low	41 uM
1191	0.336	1251	0.24	1484	0.135	1553	0.258	106.0109594	0.245203592	115.9205421	0.186320973	107.9052012	-0.120675332	114.8243993	0.071830244	110.9657507	0.215762282	111.3648002	-0.024422544	High	High	Low	Low	13.7 uM
1235	0.081	1129	0	1539	0.065	1463	0.273	109.9274012	-0.101289898	104.615741	-0.141493985	111.9043832	-0.201166278	108.1700555	0.089169202	107.2715711	-0.121391942	110.0372193	-0.055998538	High	High	Low	Low	4.6 uM
1274	0.0785	1127	0.177	1643	0.365	1410	0.213	113.3987928	-0.104686893	104.4304164	0.100269547	119.4664728	0.143794919	104.2513863	0.019813371	108.9146046	-0.002208673	111.8589295	0.081804145	High	High	Low	Low	1.5 uM
1212	0	1184	0	1575	0	1383	0.0723	107.8801702	-0.211352536	109.7121677	-0.141493985	114.5220296	-0.27590787	102.2550832	-0.142826051	108.796169	-0.176423261	108.3885564	-0.209366961	High	High	Low	Low	500 nM
1232	0	1268	0	1361	0.0735	1411	0.142	109.6603711	-0.211352536	117.4958012	-0.141493985	98.96157604	-0.191392377	104.3253235	-0.062257695	113.5780861	-0.176423261	101.6434498	-0.126825036	High	High	Low	Low	10 mM
1145	0.0873	1164	0.258	1473	0.0679	1479	0.203	101.9164975	-0.092729471	107.8589216	0.210907095	107.1053648	-0.197831653	109.3530499	0.008254066	104.8877095	0.059088812	108.2292074	-0.094788793	High	High	Low	Low	3.333 mM
1374	0.291	1147	0.0872	1603	0.374	1447	0.0691	122.2997969	0.184057682	106.2836625	-0.022387884	116.5579768	0.154143755	106.987061	-0.146525029	114.2917297	0.080834899	111.7725189	0.003809363	High	High	Low	Low	1.111 mM
1208	0.166	1215	0	1445	0.138	1552	0.0644	107.5241301	0.014207932	112.5846991	-0.141493985	105.0694176	-0.11722572	114.7504621	-0.151957902	110.0544146	-0.063643027	109.9099399	-0.134591811	High	High	Low	Low	370 uM
1127	0.177	1208	0.248	1448	0.207	1355	0.221	100.3143167	0.02915471	111.936063	0.197248139	105.2875548	-0.037884645	100.1848429	0.029060815	106.1251899	0.113201424	102.7361989	-0.004411915	High	High	Low	Low	123 uM
1264	0.0791	1133	0.0883	1421	0.493	1365	0.147	112.5086924	-0.103871615	104.9863902	-0.020885398	103.32432	0.290978363	100.9242144	-0.056478042	108.7475413	-0.062378506	102.1242672	0.11725016	High	High	Low	Low	41 uM
1316	0.076	1210	0	1570	0.318	1472	0.204	117.1372145	-0.108083888	112.1213876	-0.141493985	114.1584676	0.089750998	108.8354898	0.009409997	114.6293011	-0.124788937	111.4969787	0.049580497	High	High	Low	Low	13.7 uM
1347	0.148	1270	0.0787	1558	0.257	1546	0.259	119.8965258	-0.010250432	117.6811258	-0.033997997	113.2859188	0.019608888	114.3068392	0.072986175	118.7888258	-0.022124215	113.796379	0.046297531	High	High	Low	Low	4.6 uM
1211	0.165	1181	0.339	1480	0.27	1451	0.276	107.7911602	0.012849134	109.4341808	0.321544644	107.6143516	0.034557207	107.2828096	0.092636994	108.6126705	0.167196889	107.4485806	0.0635971	High	High	Low	Low	1.5 uM
1192	0.0839	1269	0.0788	1480	0.27	1536	0.13	106.0999694	-0.097349384	117.5884635	-0.033861407	107.6143516	0.034557207	113.5674677	-0.076128861	111.8442165	-0.065605396	110.5909096	-0.020785827	High	High	Low	Low	500 nM
1241	0	1168	0.171	1489	0.269	1469	0.136	110.4614614	-0.211352536	108.2295709	0.092074173	108.2687632	0.033407336	108.6136784	-0.069193278	109.3455161	-0.059639182	108.4412208	-0.017892971	High	High	Low	Low	10 mM
1139	0.0878	1049	0	1346	0.297	1327	0.226	101.3824372	-0.092050072	97.2027567	-0.141493985	97.87089005	0.065603714	98.11460259	0.034840468	99.29259695	-0.116772029	97.99274632	0.050222091	High	High	Low	Low	3.333 mM
1189	0.0841	1149	0.087	1470	0.34	1403	0.214	105.8329393	-0.097077625	106.4689871	-0.022661063	106.8872276	0.115048152	103.7338262	0.020969302	106.1509632	-0.059869344	105.3105269	0.068008727	High	High	Low	Low	1.111 mM
1239	0	1133	0.265	1476	0.203	1391	0.431	110.2834414	-0.211352536	104.9863902	0.220468365	107.323502	-0.042484127	102.8465804	0.271806223	107.6349158	0.004557914	105.0850412	0.114661048	High	High	Low	Low	370 uM

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

来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School 靶标：N/A

External ID: HMS1419

Protocol: MELAS human cybrid cells: derived from bone, osteosarcoma; mt-tRNA mutation is m.3243A>G, MTTL1
Rieske KO cells: derived from connective tissue, fibroblasts; Rieske/UQCRFS1 knock-out

Prior to screening, cells were passaged in high glucose DMEM supplemented with 10% FBS, 1% P/S, 1 mM pyruvate, and 50 ug/ml uridine. Media was changed daily to prevent starvation and maintain cellular health.

On the day of screening, columns 1 & 3-23 of assay plates (Corning 3570) were filled with 30 uL of MELAS or Rieske KO cell suspension (50 cells/ul). Media for resuspension was DMEM (2.5 mM glucose, 22.5 mM galactose) supplemented with 10% FBS, 1% P/S, 1 mM pyruvate, and 50 ug/ml uridine. Positive control columns were 2 and 24 for most plate setups and media was DMEM (10 mM glucose, 15 mM galactose) with 10% FBS, 1% P/S, 1 mM pyruvate, and 50 ug/ml uridine. Next, 33 nL of each compound were pin-transferred to each plate in duplicate. Final assay well volume was 30 uL. Plates were stacked 2 high, covered with lids, and incubated at 37 degrees C for 2-3 days depending on cell line: MELAS 2 days, Rieske KO 3 days.

Library plates were screened in duplicate for each cell type, with all assay plates in a given set prepared on the same day.. After 2-3 days of incubation, CellTiter-Glo (10 ul/well) was added to assay plates and luminescence was read using a PerkinElmer EnVision plate reader.

Positive control: 10 mM glucose
Negative control: 2.5 mM glucose

Comment: Analysis and positive scoring method:

Crosstalk corrected luminescence values were normalized as Z-scores using the plate average and standard deviation of non-control well values (empty and compound). Each plate replicate was individually analyzed to measure reproducibility across plates. Z-scores were then averaged across replicates for both conditions (MELAS and Rieske) and an average Z-score threshold of 1.96 was selected for activity. Compound activity scores were derived by scaling replicate average MELAS Z-scores from 0 (0% activity; Z-score <= 0) to 100 (100 % activity; Z-score >= 4), with activity score of 50 having Z-score = 2. Compounds with an activity score >= 50 were considered active for MELAS; some were scored active for Rieske despite having an activity score < 50 since this value was based only on the MELAS condition Z-scores.

Luminescence_A_48H	Luminescence_B_48H	Luminescence_A_72H	Luminescence_B_72H	MELAS Plate 1 Z-score	MELAS Plate 2 Z-score	Rieske Plate 1 Z-score	Rieske Plate 2 Z-score	MELAS Z-score	Rieske Z-score	Positive Type
165158	155927	170154	247648	-0.91114795	-0.750334054	-0.604348285	0.41730416	-0.830741002	-0.093522062
472324	375710	159329	108347	0.313893621	0.271403418	-0.708077714	-1.033704551	0.29264852	-0.870891132
501171	341374	180003	171286	0.428941427	0.111780618	-0.509971274	-0.378109564	0.270361022	-0.444040419
169870	144188	272757	235867	-0.892355519	-0.804906865	0.378834218	0.294589079	-0.848631192	0.336711648
98016	62719	154247	123580	-1.17892414	-1.183643756	-0.756775447	-0.87503221	-1.181283948	-0.815903829
308171	142888	171447	189029	-0.340782511	-0.810950366	-0.591958248	-0.193292171	-0.575866439	-0.39262521
452693	140371	108829	81089	0.235601131	-0.822651513	-1.191988676	-1.317633564	-0.293525191	-1.25481112
510478	389336	244397	68444	0.466059669	0.334748603	0.107077488	-1.449348377	0.400404136	-0.671135444
497826	445194	163998	139340	0.415600875	0.594423881	-0.663337511	-0.71087045	0.505012378	-0.687103981
469027	415864	153242	186799	0.300744503	0.458073208	-0.766405754	-0.216520644	0.379408855	-0.491463199
512832	270806	216462	282011	0.475447908	-0.216279195	-0.160606724	0.775241378	0.129584356	0.307317327
475733	225262	573472	467191	0.327489419	-0.428006269	3.260404217	2.704142054	-0.050258425	2.982273136	Rieske
508714	382882	212542	309826	0.459024472	0.304744946	-0.198169714	1.064972301	0.381884709	0.433401293
410000	370715	313485	300966	0.065332612	0.248182429	0.769106014	0.972683393	0.156757521	0.870894703
267003	116383	227782	90794	-0.504969015	-0.934168047	-0.05213401	-1.216542835	-0.719568531	-0.634338423
385587	111421	112292	108485	-0.032031483	-0.957235625	-1.158804841	-1.032267094	-0.494633554	-1.095535968
205007	459679	137445	123652	-0.752221892	0.661762425	-0.917778853	-0.874282233	-0.045229733	-0.896030543
272034	316037	136675	182553	-0.484904345	-0.006007211	-0.925157297	-0.260748488	-0.245455778	-0.592952893
339662	259651	116664	155263	-0.215189887	-0.26813708	-1.116910609	-0.545010825	-0.241663483	-0.830960717
329885	204630	182799	151543	-0.254182586	-0.523921274	-0.483178897	-0.583759667	-0.38905193	-0.533469282

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：NCGC 靶标：

External ID: CYP3A4437

Protocol: Assay Protocol Summary:

Two ul of enzyme-substrate mix was dispensed into medium binding white/solid 1536-well plates (Greiner Bio-One North America Inc., Monroe, NC) using a Flying Reagent Dispenser (FRD, Aurora Discovery, San Diego, CA). Test compounds dissolved in DMSO and positive control (ketoconazole) were transferred to the assay plates at 23 nl using a Pintool station (Wako, San Diego, CA). The assay plates were incubated at room temperature for 10 min. Then 2 ul of NADPH regeneration solution was added to each well of the assay plates using an FRD and incubated at room temperature for 1 h. The reaction was stopped by adding 4 ul of detection reagent using an FRD and after 20 min incubation at room temperature, the luminescence signal was measured using a ViewLux plate reader (Perkin Elmer, Shelton, CT). Data were expressed as relative luminescence units.

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-Replicate_1	Potency-Replicate_1	Efficacy-Replicate_1	Activity_Score-Replicate_1	Curve_Description-Replicate_1	Fit_LogAC50-Replicate_1	Fit_HillSlope-Replicate_1	Fit_R2-Replicate_1	Fit_InfiniteActivity-Replicate_1	Fit_ZeroActivity-Replicate_1	Fit_CurveClass-Replicate_1	Excluded_Points-Replicate_1	Max_Response-Replicate_1	Activity at 0.00368 uM-Replicate_1	Activity at 0.018 uM-Replicate_1	Activity at 0.092 uM-Replicate_1	Activity at 0.460 uM-Replicate_1	Activity at 2.302 uM-Replicate_1	Activity at 11.49 uM-Replicate_1	Activity at 57.45 uM-Replicate_1	Compound QC-Replicate_1
Inactive			0		-8.3213	4.9549	0.6423	4	-4.8346	4	0 0 0 0 0 0 1	-4.4443	-2.7788	7.3689	5.3693	2.3397	3.3383	1.6715	-4.4443	QC'd by Sytravon
Inhibitor	2.3919	69.7049	84	Complete curve; high efficacy	-5.6213	0.9	0.993	-69.4929	0.212	-1.1	0 0 0 0 0 0 0	-66.6604	-0.2513	1.2197	-5.3806	-9.9311	-37.162	-53.3921	-66.6604	QC'd by Sytravon
Inhibitor	9.5221	76.4074	42	Partial curve; high efficacy	-5.0213	1.111	0.9951	-75.9094	0.498	-2.1	0 0 0 0 0 0 0	-66.5912	3.4283	-1.6815	-1.5622	-0.1199	-13.7121	-41.7015	-66.5912	QC'd by Sytravon
Inactive			0		-4.5213	1.7529	0.9212	-24.9877	5.5	4	0 0 0 0 0 0 0	-17.4897	7.3623	2.4616	9.8416	3.3605	3.9651	0.8896	-17.4897	QC'd by Sytravon
Inhibitor	1.5092	115.264	87	Complete curve; high efficacy	-5.8213	1.4641	0.9934	-109.8568	5.4073	-1.1	0 0 0 0 0 0 0	-110.2979	-0.8149	9.8634	3.518	-7.3368	-73.6123	-100.848	-110.2979	QC'd by Sytravon
Inhibitor	1.6933	117.9781	87	Complete curve; high efficacy	-5.7713	4.5045	0.9912	-112.73	5.2481	-1.1	0 0 0 0 0 0 0	-115.2658	15.9372	2.4103	-1.2409	2.2518	-88.9575	-109.7932	-115.2658	QC'd by Sytravon
Inhibitor	4.7724	81.2956	43	Partial curve; high efficacy	-5.3213	1	0.9946	-78.6057	2.6899	-2.1	0 0 0 0 0 0 0	-71.671	-0.6447	6.4302	0.1885	-3.4582	-24.3313	-55.7062	-71.671	QC'd by Sytravon
Inhibitor	7.5637	94.3951	83	Complete curve; high efficacy	-5.1213	4.9549	0.9967	-94.6258	-0.2307	-1.1	0 0 0 0 0 0 0	-93.8748	3.4317	-2.5012	-1.7201	-2.4455	2.6182	-85.3984	-93.8748	QC'd by Sytravon
Inhibitor	2.6837	65.0297	84	Complete curve; high efficacy	-5.5713	4.095	0.989	-65.3833	-0.3537	-1.1	0 0 0 0 0 0 0	-70.4739	-2.312	-0.8042	-1.2281	3.0628	-22.6396	-60.696	-70.4739	QC'd by Sytravon
Inhibitor	7.5637	57.2061	42	Partial curve; partial efficacy	-5.1213	1.6259	0.9942	-54.1319	3.0742	-2.2	0 0 0 0 0 0 0	-52.3087	6.207	2.8252	1.4762	0.0987	-3.9796	-35.0702	-52.3087	QC'd by Sytravon
Inhibitor	1.1988	74.6197	85	Complete curve; high efficacy	-5.9213	1.1341	0.9933	-70.9204	3.6993	-1.1	0 0 0 0 0 0 0	-71.4906	4.2219	-0.1886	4.5237	-17.1469	-46.9199	-63.4145	-71.4906	QC'd by Sytravon
Inhibitor	2.1317	118.4516	86	Complete curve; high efficacy	-5.6713	2.7202	0.993	-110.0886	8.3631	-1.1	0 0 0 0 0 0 0	-116.1272	7.5782	5.1028	5.8814	12.5352	-56.6231	-102.2879	-116.1272	QC'd by Sytravon
Inhibitor	2.1317	122.7031	87	Complete curve; high efficacy	-5.6713	2.4064	0.9787	-115.7272	6.9759	-1.1	0 0 0 0 0 0 0	-122.0751	3.8589	17.443	-6.0833	11.7009	-62.2871	-106.7609	-122.0751	QC'd by Sytravon
Inhibitor	6.7412	121.0829	84	Complete curve; high efficacy	-5.1713	4.095	0.9954	-126.4671	-5.3842	-1.1	0 0 0 0 0 0 0	-126.975	-0.8069	-3.4445	-2.4548	-11.8834	-10.2564	-113.7668	-126.975	QC'd by Sytravon
Inhibitor	4.7724	86.827	44	Partial curve; high efficacy	-5.3213	1	0.9941	-85.383	1.444	-2.1	0 0 0 0 0 0 0	-78.6992	-2.4316	1.8612	-0.004	-1.8987	-28.5107	-58.6303	-78.6992	QC'd by Sytravon
Inhibitor	7.5637	125.154	84	Complete curve; high efficacy	-5.1213	3.9295	0.9979	-122.5872	2.5668	-1.1	0 0 0 0 0 0 0	-123.0795	3.0986	3.1267	1.8871	-2.1093	5.2605	-101.0355	-123.0795	QC'd by Sytravon
Inhibitor	0.6741	119.9199	89	Complete curve; high efficacy	-6.1713	1.3723	0.9986	-109.7454	10.1745	-1.1	0 0 0 0 0 0 0	-110.854	8.8459	7.7415	6.7576	-35.5397	-88.9969	-106.7803	-110.854	QC'd by Sytravon
Inhibitor	6.7412	115.9813	84	Complete curve; high efficacy	-5.1713	2.3031	0.9963	-113.5967	2.3846	-1.1	0 0 0 0 0 0 0	-113.37	-1.2322	-1.5984	5.8599	5.7708	-6.0722	-86.9448	-113.37	QC'd by Sytravon
Inhibitor	1.5092	114.0509	88	Complete curve; high efficacy	-5.8213	1.9673	0.9946	-113.9158	0.1351	-1.1	0 0 0 0 0 0 0	-113.0117	-0.8223	-4.0553	-2.3728	-1.6822	-81.3904	-111.2484	-113.0117	QC'd by Sytravon
Inhibitor	8.4866	60.7927	42	Partial curve; partial efficacy	-5.0713	2.4064	0.9868	-57.9639	2.8287	-2.2	0 0 0 0 0 0 0	-56.5473	6.8781	4.8766	1.3348	-2.2008	1.3516	-39.1581	-56.5473	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：

External ID: CYP2D6395

Protocol: Assay Protocol Summary:

Two ul of enzyme-substrate mix was dispensed into medium binding white/solid 1536-well plates (Greiner Bio-One North America Inc., Monroe, NC) using a Flying Reagent Dispenser (FRD, Aurora Discovery, San Diego, CA). Test compounds dissolved in DMSO and positive control (quinidine) were transferred to the assay plates at 23 nl using a Pintool station (Wako, San Diego, CA). The assay plates were incubated at room temperature for 10 min. Then 2 ul of NADPH regeneration solution was added to each well of the assay plates using an FRD and incubated at room temperature for 1 h. The reaction was stopped by adding 4 ul of detection reagent using an FRD and after 20 min incubation at room temperature, the luminescence signal was measured using a ViewLux plate reader (Perkin Elmer, Shelton, CT). Data were expressed as relative luminescence units.

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-Replicate_1	Potency-Replicate_1	Efficacy-Replicate_1	Activity_Score-Replicate_1	Curve_Description-Replicate_1	Fit_LogAC50-Replicate_1	Fit_HillSlope-Replicate_1	Fit_R2-Replicate_1	Fit_InfiniteActivity-Replicate_1	Fit_ZeroActivity-Replicate_1	Fit_CurveClass-Replicate_1	Excluded_Points-Replicate_1	Max_Response-Replicate_1	Activity at 0.0000073560 uM-Replicate_1	Activity at 0.0000367800 uM-Replicate_1	Activity at 0.0001677464 uM-Replicate_1	Activity at 0.0007362988 uM-Replicate_1	Activity at 0.00368 uM-Replicate_1	Activity at 0.00723 uM-Replicate_1	Activity at 0.018 uM-Replicate_1	Activity at 0.092 uM-Replicate_1	Activity at 0.460 uM-Replicate_1	Activity at 0.910 uM-Replicate_1	Activity at 2.302 uM-Replicate_1	Activity at 11.49 uM-Replicate_1	Activity at 57.45 uM-Replicate_1	Compound QC-Replicate_1	Phenotype-Replicate_2	Fit_InfiniteActivity-Replicate_2
Inactive			0		-7.26	0.7	0.9831	22	0	4	0 0 0 0 0 0 0 0	18.7243	0.7509	0.7403	0.1615	0.2208		2.5712	9.0624	12.4905		18.7243				QC'd by Labotest
Inactive			0					0	0	4		3.0813				2.9095	4.1819		3.0683	1.5475	1.9993		-1.4829	3.8282	3.0813	QC'd by Labotest
Inhibitor	10.964	62.6971	10	Partial curve; high efficacy; poor fit	-4.96	4.9549	0.998	-66.9977	-4.3007	-2.3	1 0 0 0 0 0 0 0	-65.7875				-42.8846	-3.6636		-4.8429	-3.3836	-3.8623		-4.4736	-41.4229	-65.7875	QC'd by Microsource
Inhibitor	38.9018	33.8501	10	Partial curve; partial efficacy; poor fit	-4.41	4.9549	0.924	-33.3501	0.5	-2.4	0 0 0 0 0 0 0 0	-29.0418				-1.5551	0.5206		0.875	-1.2476	-0.5605		-1.8092	7.4199	-29.0418	QC'd by SIGMA
Inhibitor	1.7377	81.2298	85	Complete curve; high efficacy	-5.76	1.9673	0.9976	-79.9564	1.2734	-1.1	0 0 0 0 0 0 0 0	-78.332				4.4795	0.7606		0.0181	-0.701	-3.7995		-49.0322	-80.0522	-78.332	QC'd by Tocris
Inhibitor	34.6713	37.2317	10	Partial curve; partial efficacy; poor fit	-4.46	2.3531	0.9195	-37.2317	0	-2.4	0 0 0 0 0 0 0 0	-28.5264				3.9692	5.0423		-3.0201	-3.1048	-1.1738		-0.8348	-2.4447	-28.5264	QC'd by Microsource
Inhibitor	15.4871	71.273	41	Partial curve; high efficacy	-4.81	1.4487	0.9928	-70.4113	0.8617	-2.1	0 0 0 0 0 0 0 0	-61.7643				0.2853	1.9381		-1.2811	-0.3436	4.6186		-4.2001	-27.4432	-61.7643	QC'd by GVK
Inhibitor	0.2188	91.9728	90	Complete curve; high efficacy	-6.66	0.8	0.9894	-90.0102	1.9626	-1.1	0 0 0 0 0 0 0 0	-83.8769				2.7707	0.8657		-14.6874	-27.4321	-55.0254		-79.0233	-92.6031	-83.8769	QC'd by Prestwick Chemical; Inc.
Inhibitor	34.6713	45.8288	10	Single point of activity	-4.46	2.3531	0.9938	-45.8288	0	-3	0 0 0 0 0 0 0 0	-35.0976				-0.4182	-0.112		-0.9148	2.1786	-0.5211		-0.77	-3.3082	-35.0976	QC'd by Vitas
Inhibitor	13.8029	116.5981	42	Partial curve; high efficacy	-4.86	0.7	0.9704	-115.474	1.1242	-2.1	0 0 0 0 0 0 0 0	-87.4803				-1.207	1.2781		-1.1552	-1.0641	-0.761		-34.877	-47.6739	-87.4803	QC'd by Vitas
Inhibitor	19.4971	71.1695	41	Partial curve; high efficacy	-4.71	2.3332	0.9649	-71.6292	-0.4597	-2.1	0 0 0 0 0 0 0 0	-66.007				-7.507	3.5896		-6.5823	3.2102	2.0494		2.4442	-17.4355	-66.007	QC'd by Enzo
Inactive			0					0	0	4		-0.3397				0.6834	1.1935		-3.1601	-7.1353	-6.692		-3.5353	-4.6055	-0.3397	QC'd by Microsource
Inhibitor	38.9018	99.7077	10	Single point of activity	-4.41	2.9023	0.9979	-103.2475	-3.5398	-3	0 0 0 0 0 0 0 0	-78.9754				-2.6538	-1.9475		-2.4198	-3.036	-5.7354		-4.4174	-6.1242	-78.9754	QC'd by Labotest
Inactive			0					0	0	4		0.5579				4.2966	3.8697		0.914	1.5784	2.7763		2.2827	-0.2746	0.5579	QC'd by Microsource
Inactive			0					0	0	4		-2.2893				4.5048	5.9389		2.7905	6.1256	1.1364		5.7573	5.7586	-2.2893	QC'd by Tocris
Inhibitor	12.3018	42.2827	21	Partial curve; partial efficacy	-4.91	2.3332	0.9667	-45.1528	-2.8702	-2.2	0 0 0 0 0 0 0 0	-43.5551				-8.1379	-5.4062		-0.9215	0.1464	-0.2747		-3.1761	-22.7908	-43.5551	QC'd by Labotest
Inactive			0					0	0	4		2.7074				-0.3729	0.324		2.0766	2.6464	1.1615		-0.7088	4.4781	2.7074	QC'd by Prestwick
Inactive			0					0	0	4		-1.9964				3.7048	1.6527		3.6208	3.1922	5.0362		4.9342	-1.7586	-1.9964	QC'd by Microsource
Inactive			0		-6.36	0.8	0.8961	5	-7.0477	4	0 0 0 0 0 0 0 0	4.9227				-4.8515	-7.6164		-8.7898	-3.2699	0.2917		0.3418	5.5058	4.9227	QC'd by Vitas	Inactive	0
Inhibitor	3.4671	109.1625	45	Partial curve; high efficacy	-5.46	0.9	0.9982	-103.5313	5.6312	-2.1	0 0 0 0 0 0 0 0	-96.3979				5.9869	3.177		3.4783	4.7559	-9.3266		-39.4946	-74.1667	-96.3979	QC'd by Enzo

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: CYP2C9536

Protocol: Assay Protocol Summary:

Two ul of enzyme-substrate mix supplemented with 0.4% Bovine Serum Albumin was dispensed into medium binding white/solid 1536-well plates (Greiner Bio-One North America Inc., Monroe, NC) using a Flying Reagent Dispenser (FRD, Aurora Discovery, San Diego, CA). Test compounds dissolved in DMSO and positive control (sulfaphenazole) were transferred to the assay plates at 23 nl using a Pintool station (Wako, San Diego, CA). The assay plates were incubated at room temperature for 10 min. Then 2 ul of NADPH regeneration solution was added to each well of the assay plates using an FRD and incubated at 37C for 1 h. The reaction was stopped by adding 4 ul of detection reagent using an FRD and after 20 min incubation at room temperature, the luminescence signal was measured using a ViewLux plate reader (Perkin Elmer, Shelton, CT). Data were expressed as relative luminescence units.

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-Replicate_1	Potency-Replicate_1	Efficacy-Replicate_1	Activity_Score-Replicate_1	Curve_Description-Replicate_1	Fit_LogAC50-Replicate_1	Fit_HillSlope-Replicate_1	Fit_R2-Replicate_1	Fit_InfiniteActivity-Replicate_1	Fit_ZeroActivity-Replicate_1	Fit_CurveClass-Replicate_1	Excluded_Points-Replicate_1	Max_Response-Replicate_1	Activity at 0.0007362988 uM-Replicate_1	Activity at 0.00153 uM-Replicate_1	Activity at 0.00368 uM-Replicate_1	Activity at 0.00723 uM-Replicate_1	Activity at 0.018 uM-Replicate_1	Activity at 0.039 uM-Replicate_1	Activity at 0.092 uM-Replicate_1	Activity at 0.191 uM-Replicate_1	Activity at 0.460 uM-Replicate_1	Activity at 0.910 uM-Replicate_1	Activity at 2.302 uM-Replicate_1	Activity at 4.834 uM-Replicate_1	Activity at 11.49 uM-Replicate_1	Activity at 23.94 uM-Replicate_1	Activity at 57.45 uM-Replicate_1	Activity at 115.4 uM-Replicate_1	Compound QC-Replicate_1	Phenotype-Replicate_2	Potency-Replicate_2	Efficacy-Replicate_2	Activity_Score-Replicate_2	Curve_Description-Replicate_2	Fit_LogAC50-Replicate_2	Fit_HillSlope-Replicate_2	Fit_R2-Replicate_2	Fit_InfiniteActivity-Replicate_2
Inhibitor	21.3174	85.5207	41	Partial curve; high efficacy	-4.6713	3.1925	0.957	-74.5207	11	-2.1	0 0 0 0 0 0 0	-71.2673			6.6581		8.6616		5.0342		9.0296		24.6831		0.5948		-71.2673		QC'd by Microsource				0
Inactive			0					0	0	4		0.3186			7.062		5.197		5.6925		7.2359		1.267		0.5201		0.3186		QC'd by Microsource				0
Inhibitor	7.5637	93.5447	43	Partial curve; high efficacy	-5.1213	1.9282	0.9984	-89.2795	4.2653	-2.1	0 0 0 0 0 0 0	-87.5289			7.1656		5.0788		2.7979		2.1575		-3.7741		-60.4613		-87.5289		QC'd by Tocris				0
Inhibitor	26.837	48.6356	10	Single point of activity	-4.5713	2.2481	0.9788	-42.8484	5.7872	-3	0 0 0 0 0 0 0	-35.4677			5.9629		5.4796		2.7092		10.2755		4.6543		-0.1967		-35.4677		QC'd by NCI				0
Inhibitor	8.4866	130.7668	43	Partial curve; high efficacy	-5.0713	1	0.9992	-119.8967	10.8701	-2.1	0 0 0 0 0 0 0	-102.4758			11.9466		11.2427		7.1554		5.0781		-16.0537		-65.0649		-102.4758		QC'd by BIOMOL				0
Inhibitor	5.3547	99.1896	44	Partial curve; high efficacy	-5.2713	0.9	0.9888	-96.5712	2.6185	-2.1	0 0 0 0 0 0 0	-87.001			-0.2592		-1.637		6.8143		-4.5159		-32.2161		-61.4841		-87.001		QC'd by BIOMOL				0
Inactive			0		-4.6713	2.3332	0.6923	-15.1448	-0.5	4	0 0 0 0 0 0 0	-13.8707			-3.7401		-1.2778		5.1005		-4.6904		1.916		-3.5213		-13.8707		QC'd by InterBioScreen				0
Inhibitor	25.4012	56.2022	40	Partial curve; partial efficacy	-4.5951	4.5045	0.9727	-57.7888	-1.5865	-2.2	0 0 0 0 0 0 0 0	-57.6748		-1.4876		-4.4957		-6.2296		2.8676		3.1906	-3.7494			-18.0858		-57.6748	QC'd by LightBiologicals	Inhibitor	40.2582	41.121	10	Single point of activity	-4.3951	2.9523	0.943	-42.7254
Inhibitor	7.5637	97.4712	43	Partial curve; high efficacy	-5.1213	1.9282	0.9955	-91.4517	6.0195	-2.1	0 0 0 0 0 0 0	-89.1342			6.428		11.1902		4.9868		1.8065		-2.3315		-62.2028		-89.1342		QC'd by Tocris				0
Inhibitor	21.3174	76.6638	41	Partial curve; partial efficacy	-4.6713	1.2475	0.9713	-70.1638	6.5	-2.2	0 0 0 0 0 0 0	-53.0597			11.8628		10.1962		-0.3079		4.293		1.9517		-17.9254		-53.0597		QC'd by SigmaAldrich				0
Inhibitor	26.837	101.6656	40	Partial curve; high efficacy	-4.5713	1.5936	0.9916	-96.2704	5.3952	-2.1	0 0 0 0 0 0 0	-73.3109			5.6238		8.7858		6.2448		2.4666		-0.9326		-13.5438		-73.3109		QC'd by Tocris				0
Inhibitor	3.7908	87.1465	44	Partial curve; high efficacy	-5.4213	0.8	0.9942	-85.1952	1.9512	-2.1	0 0 0 0 0 0 0	-78.8845			1.4625		-1.8716		1.6032		-10.9203		-35.4628		-58.552		-78.8845		QC'd by Tocris				0
Inhibitor	37.9083	129.9148	10	Single point of activity	-4.4213	4.9549	0.9896	-129.2975	0.6173	-3	0 0 0 0 0 0 0	-114.6255			-1.4437		-2.5082		-0.9019		8.8381		-4.5458		3.1106		-114.6255		QC'd by SigmaAldrich				0
Inhibitor	26.837	109.0621	40	Partial curve; high efficacy	-4.5713	1.3437	0.9459	-109.3538	-0.2917	-2.1	0 0 0 0 0 0 0	-82.8438			2.5325		5.0732		0.7828		0.5149		-19.3744		-20.4297		-82.8438		QC'd by Bosche				0
Inactive			0		-4.41	2.9023	0.8395	-17.3952	-0.5	4	0 0 0 0 0 0 0 0	-13.246	-3.8469		1.9539		-0.2562		-2.6537		1.477		0.7446		-0.9487		-13.246		QC'd by ACC				0
Inactive			0		-8.36	3.132	0.3628	3	-4.5164	4	0 0 0 0 0 0 0 0	2.109	-4.1803		-1.8377		5.2557		-1.0504		8.3001		-3.1085		6.745		2.109		QC'd by Pharmaron				0
Inactive			0					0	0	4		0.5041			-8.5785		2.7045		0.1138		-10.5842		0.9358		2.0884		0.5041		QC'd by Toronto Research				0
Inhibitor	44.4932	35.2765	10	Single point of activity	-4.3517	3.6772	0.8478	-34.7273	0.5492	-3	0 0 0 0 0 0 0 0	-32.3137		-1.4989		-3.7044		-1.139		-0.4924		12.1946		-1.1884		-3.139		-32.3137	QC'd by RTI				0
Inactive			0					0	0	4		6.6308			7.6331		6.024		7.3986		0.2263		3.1874		3.4285		6.6308		QC'd by Tocris				0
Inactive			0					0	0	4		5.3261			12.5764		10.1122		11.5363		11.262		7.195		3.9591		5.3261		QC'd by NCGCChem				0

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

来源：NCGC 靶标：N/A

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

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

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

Compound Ranking:
1. Compounds are first classified as having full titration curves, partial modulation, partial curve (weaker actives), single point activity (at highest concentration only), or inactive. For this assay, apparent cytotoxic compounds are ranked higher than compounds that showed no activity.
2. For all inactive compounds, with a ratio activity curve class of 4, PUBCHEM_ACTIVITY_SCORE is 0. For all active compounds, a score range was given for each curve class type given above. Active compounds have PUBCHEM_ACTIVITY_SCORE between 40 and 100. For a ratio activity curve class = -1.1, score = 80+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 && abs(ratio.max_response) > 6*10, score = 60+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -2.1 || ( ratio.curve_class==-2.2 && abs(ratio.max_response) > 6*10), score = 40+abs((log_ac50+4.5)*inf_activity/20). For ratio.curve_class == -1.2 || ratio.curve_class == -2.2, score = 20+abs((log_ac50+4.5)*inf_activity/20). Inconclusive compounds, with a donor curve class other than 4, have PUBCHEM_ACTIVITY_SCORE of 10. Inconclusive compounds have PUBCHEM_ACTIVITY_SCORE between 1 and 39.

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

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

来源：NCGC 靶标：

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

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

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

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

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

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

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

来源：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：Glycogen synthase kinase-3 beta

External ID: CHEMBL5065589

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL262
ChEMBL Target Name: Glycogen synthase kinase-3 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

Data Source: EUbOPEN Chemogenomic Library

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Delta TM	=	5.443	C	Thermal Shift Assay
Delta TM	=	-0.3085	C	Thermal Shift Assay
Delta TM	=	-0.7	C
Delta TM	=	-0.03	C	Thermal Shift Assay
Delta TM	=	11.17	C	Thermal Shift Assay
Delta TM	=	-1.553	C	Thermal Shift Assay
Delta TM	=	-0.29	C	Thermal Shift Assay
Delta TM	=	-0.3615	C	Thermal Shift Assay
Delta TM	=	0.0664	C	Thermal Shift Assay
Delta TM	=	-0.66	C
Delta TM	=	-0.06	C	Thermal Shift Assay
Delta TM	=	-0.21	C	Thermal Shift Assay
Delta TM	=	-0.26	C	Thermal Shift Assay
Delta TM	=	-1.145	C	Thermal Shift Assay
Delta TM	=	-0.6697	C	Thermal Shift Assay
Delta TM	=	0	C	Thermal Shift Assay
Delta TM	=	-0.4876	C	Thermal Shift Assay
Delta TM	=	2.74	C	Thermal Shift Assay
Delta TM	=	0.22	C	Thermal Shift Assay
Delta TM	=	-0.06	C	Thermal Shift Assay

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: 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

700874-72-2 靶点实验数据