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: CHEMBL4423497

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2019
Volume: 164
First Page: 391
Last Page: 398
DOI: 10.1016/j.ejmech.2018.12.059

Standard Type	Standard Relation	Standard Value	Standard Units
T1/2	=	2.11	hr
T1/2	>	48	hr

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: CHEMBL4423498

Protocol: N/A

Comment: Journal: Eur J Med Chem
Year: 2019
Volume: 164
First Page: 391
Last Page: 398
DOI: 10.1016/j.ejmech.2018.12.059

Standard Type	Standard Relation	Standard Value	Standard Units
T1/2	=	0.42	hr
T1/2	>	48	hr

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: CHEMBL4384251

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2018
Volume: 61
Issue: 24
First Page: 11349
Last Page: 11371
DOI: 10.1021/acs.jmedchem.8b01578

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Stability	=	96	%
Stability	=	21	%

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: CHEMBL4384252

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2018
Volume: 61
Issue: 24
First Page: 11349
Last Page: 11371
DOI: 10.1021/acs.jmedchem.8b01578

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Stability	=	96	%
Stability	=	28	%

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

来源：11908 靶标：N/A

External ID: RMI-FANCM-MM2

Protocol: FP HTS. Screening took place at the University of Wisconsin Small Molecule Screening and Synthesis Facility. A master mix of RMI core complex and F-MM2 (30 microL per well) was plated in black 384 shallow well plates (ThermoFisher, Waltham, MA), using a BioTek "MicroFlo Select" reagent dispenser. Compounds were added using a Beckman FX liquid handler; 0.33 microL of 10 mM stock was added for a final compound concentration of 33 microM. MM2 and cMM2 were each added to 4 wells of master mix per plate to a final concentration of 10 muM to serve as controls. Following compound addition, plates were covered, centrifuged briefly, and incubated for 20 minutes at room temperature. FP measurements were taking using a Tecan "Safire 2" microplate reader. Instrument settings were as follows: top read, EX 470, EM 525/20, G-factor 0.89947. A suitable gain was calculated from the first plate of each day. Z' scores for were calculated for each plate; plates with Z' scores <0.5 were rerun prior to analysis.

Comment:

Concentration uM	Data readout
33	55
33	63
33	65
33	63
33	61
33	62
33	61
33	58
33	71
33	61
33	64
33	83
33	158
33	84
33	104
33	60
33	62
33	59
33	58
33	59

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: CHEMBL5231947

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2020
Volume: 63
Issue: 24.0
First Page: 15726
Last Page: 15751
DOI: 10.1021/acs.jmedchem.0c01372

Standard Type	Standard Relation	Standard Value	Standard Units
Stability	=	96	%
Stability	=	29	%
Stability	>	99	%
Stability	>	99	%

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：N/A

External ID: CHEMBL5231946

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2020
Volume: 63
Issue: 24.0
First Page: 15726
Last Page: 15751
DOI: 10.1021/acs.jmedchem.0c01372

Standard Type	Standard Relation	Standard Value	Standard Units
Stability	=	96	%
Stability	=	28	%
Stability	=	93	%
Stability	>	99	%

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

来源：ChEMBL 靶标：Severe acute respiratory syndrome coronavirus 2

External ID: CHEMBL4303805

Protocol: N/A

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

Data Source: SARS-CoV-2 Screening Data

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

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

来源：Southern Research Specialized Biocontainment Screening Center 靶标：cyclic AMP receptor protein [Vibrio cholerae O1 biovar El Tor str. N16961]

External ID: Vcholera_QS_Pilot

Protocol: Vibrio cholerae assay for pro-quorum sensing small molecules
One hundred and twenty five nl of test compound was dispensed to a dry assay plate (Corning 3571) with an Echo555. Then 5ul of LB was added to the plates with a Matrix/Thermo Wellmate. Bacterial inoculation was also done with a Wellmate. Twenty ul of a stationary phase culture of a quorum sensing reporter strain was dispensed to the assay plates. Plates were incubated at 30C for 6 hours then read using Luminescence mode with a 0.1 second integration time on a Perkin Elmer Envision.

Comment: Possible artifacts in the V. cholerae Quorum Sensing assay include, but are not limited to, compounds that inhibit light production or kill the bacteria (false negative) and compounds that precipitate.
Compounds with luminescence values greater than 1038 (mean+3 standard deviations) were considered to show sufficient activity in the primary screen to be considered for followup. However, for this pilot study, only 2 compounds were actually tested in the confirmatory assay. Compounds showing as active in the primary screen that have no conclusive confirmatory data are categorized as "inconclusive". Primary screen data are scored based on relative activity on a scale of 0-40. Confirmatory data are scored based on reative IC50 values in the range of 41-80.

Primary Screen LUM Value	Primary Screen Concentration	Primary Screen Concentration Unit
0	50	uM
0	50	uM
40	50	uM
40	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
40	50	uM
40	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
40	50	uM
0	50	uM
0	50	uM
40	50	uM
40	50	uM

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

来源：ChEMBL 靶标：Replicase polyprotein 1ab

External ID: CHEMBL4495582

Protocol: N/A

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

Data Source: SARS-CoV-2 Screening Data

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4403904

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2020
Volume: 63
Issue: 5
First Page: 2673
Last Page: 2687
DOI: 10.1021/acs.jmedchem.9b01963

Standard Type	Standard Relation	Standard Value	Standard Units
Kel	=	1.9E-5	/min
Kel	=	0.0088	/min

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

来源：ChEMBL 靶标：Blood

External ID: CHEMBL4017354

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2017
Volume: 60
Issue: 13
First Page: 5424
Last Page: 5437
DOI: 10.1021/acs.jmedchem.7b00067

Target ChEMBL ID: CHEMBL613416
ChEMBL Target Name: Blood
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
Stability	=	19	%

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: CHEMBL4403905

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2020
Volume: 63
Issue: 5
First Page: 2673
Last Page: 2687
DOI: 10.1021/acs.jmedchem.9b01963

Standard Type	Standard Relation	Standard Value	Standard Units
T1/2	>	4	hr
T1/2	=	1.311	hr

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

来源：ChEMBL 靶标：Histone deacetylase 6

External ID: CHEMBL4808149

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL1865
ChEMBL Target Name: Histone deacetylase 6
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: Fraunhofer Institute HDAC6 screening

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

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4403906

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2020
Volume: 63
Issue: 5
First Page: 2673
Last Page: 2687
DOI: 10.1021/acs.jmedchem.9b01963

Standard Type	Standard Relation	Standard Value	Standard Units
Stability	=	99.56	%
Stability	=	12.07	%

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

来源：ChEMBL 靶标：Histone deacetylase 6

External ID: CHEMBL4808150

Protocol: N/A

Comment: Target ChEMBL ID: CHEMBL1865
ChEMBL Target Name: Histone deacetylase 6
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: D - Direct protein target assigned
Confidence: Direct single protein target assigned

Data Source: Fraunhofer Institute HDAC6 screening

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

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

来源：ChEMBL 靶标：Plasma

External ID: CHEMBL3620237

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2015
Volume: 102
First Page: 9
Last Page: 13
DOI: 10.1016/j.ejmech.2015.07.034

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

Standard Type	Standard Relation	Standard Value	Standard Units
T1/2	=	0.42	hr

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: CHEMBL5106659

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2022
Volume: 65
Issue: 19.0
First Page: 13125
Last Page: 13142
DOI: 10.1021/acs.jmedchem.2c00972

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Stability	=	96	%
Stability	=	28	%

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: CHEMBL5106660

Protocol: N/A

Comment: Journal: J Med Chem
Year: 2022
Volume: 65
Issue: 19.0
First Page: 13125
Last Page: 13142
DOI: 10.1021/acs.jmedchem.2c00972

Standard Type	Standard Relation	Standard Value	Standard Units	Activity Comment
Stability	=	96	%
Stability	=	29	%

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

来源：ChEMBL 靶标：Plasma

External ID: CHEMBL3620238

Protocol: N/A

Comment: Journal: Eur. J. Med. Chem.
Year: 2015
Volume: 102
First Page: 9
Last Page: 13
DOI: 10.1016/j.ejmech.2015.07.034

Target ChEMBL ID: CHEMBL613589
ChEMBL Target Name: Plasma
ChEMBL Target Type: TISSUE - Target is a healthy or diseased tissue
Relationship Type: N - Non-molecular target assigned
Confidence: Target assigned is non-molecular

Standard Type	Standard Relation	Standard Value	Standard Units
T1/2	=	1.8	hr

Concentration uM	Data readout
33	55
33	63
33	65
33	63
33	61
33	62
33	61
33	58
33	71
33	61
33	64
33	83
33	158
33	84
33	104
33	60
33	62
33	59
33	58
33	59

Primary Screen LUM Value	Primary Screen Concentration	Primary Screen Concentration Unit
0	50	uM
0	50	uM
40	50	uM
40	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
40	50	uM
40	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
40	50	uM
0	50	uM
0	50	uM
40	50	uM
40	50	uM

Concentration uM	Data readout
33	55
33	63
33	65
33	63
33	61
33	62
33	61
33	58
33	71
33	61
33	64
33	83
33	158
33	84
33	104
33	60
33	62
33	59
33	58
33	59

Primary Screen LUM Value	Primary Screen Concentration	Primary Screen Concentration Unit
0	50	uM
0	50	uM
40	50	uM
40	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
40	50	uM
40	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
40	50	uM
0	50	uM
0	50	uM
40	50	uM
40	50	uM

100-91-4 靶点实验数据

Concentration uM	Data readout
33	55
33	63
33	65
33	63
33	61
33	62
33	61
33	58
33	71
33	61
33	64
33	83
33	158
33	84
33	104
33	60
33	62
33	59
33	58
33	59

Primary Screen LUM Value	Primary Screen Concentration	Primary Screen Concentration Unit
0	50	uM
0	50	uM
40	50	uM
40	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
40	50	uM
40	50	uM
0	50	uM
0	50	uM
0	50	uM
0	50	uM
40	50	uM
0	50	uM
0	50	uM
40	50	uM
40	50	uM