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

来源：DTP/NCI 靶标：N/A

External ID: MCF7_OneDose

Protocol: NCI-60 Human Tumor Cell Lines Screen was performed using the standard one-dose NCI protocol, which is described in more detail at https://dtp.cancer.gov/discovery_development/nci-60/default.htm.

Compounds with GIPRCNT values below 10 were considered active. Activity score was based on GIPRCNT using the following formula:
max(-GIPRCNT/2 + 50, 0)
Score is 0 for GIPRCNT values of 100 or above, 50 for GIPRCNT values of 0, and 100 for GIPRCNT values of -100.

Comment: These data are a subset of the data from the NCI human tumor cell line screen. Compounds are identified by the NCI National Service Center (NSC) number, which is contained in the
PUBCHEM_EXT_DATASOURCE_REGID field. In the NCI cell line identification system, MCF7 is panel number 5, cell number 1. PANELCODE or PANELNAME identify the NCI-60 cell panel. PANELNBR does NOT identify the NCI-60 panel.

EXPID is the NCI internal tracking number for the experiment identifier, and PREFIX = 'S' for the NSCs submitted through the NCI Chemical Agents repository.

Substance concentration unit is indicated in the data table, using the following abbreviations: M = molar (M), u = micrograms/milliliter (microg/mL), V = volumetric fraction.

M_GIPRCNT represents the mean growth percent for that experiment, and N_GIPRCNT indicates the number of values for that NSC within an experiment, while STDEV_GIPRCNT is the standard deviation. Most NSCs are tested once per experiment, resulting in EXP_COUNT = 1.

EXPID	PREFIX	CONCENTRATION_UNIT	CONCENTRATION	PANELNBR	CELLNBR	PANELNAME	CELLNAME	PANELCODE	M_GIPRCNT	N_GIPRCNT	EXP_COUNT
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	88.231	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	87.1119	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	14.4371	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	89.7113	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	97.2463	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	90.0129	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	85.7031	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	30.8539	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	14.2896	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	85.8526	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	83.1036	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	84.2194	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	89.3237	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	85.6034	1	1
2106OS49	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	89.6643	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	91.2503	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	94.8714	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	93.7372	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	112.6132	1	1
2106OS52	S	M	1.0E-5	5	1	Breast Cancer	MCF7	BRE	73.375	1	1

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

来源：ChEMBL 靶标：Bacillus subtilis

External ID: CHEMBL1032392

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2009
Volume: 19
Issue: 2
First Page: 524
Last Page: 527
DOI: 10.1016/j.bmcl.2008.11.021

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

Standard Type	Standard Relation	Standard Value	Standard Units
MIC	>	4000	ug.mL-1
MIC	>	2000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	=	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	=	2000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	=	512	ug.mL-1
MIC	>	4000	ug.mL-1
MIC	=	800	ug.mL-1
MIC	=	512	ug.mL-1

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

来源：ChEMBL 靶标：Nicotinamide N-methyltransferase

External ID: CHEMBL5217943

Protocol: N/A

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

Journal: J Med Chem
Year: 2022
Volume: 65
Issue: 21.0
First Page: 14642
Last Page: 14654
DOI: 10.1021/acs.jmedchem.2c01166

Target ChEMBL ID: CHEMBL2346486
ChEMBL Target Name: Nicotinamide N-methyltransferase
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
3.62	IC50	=	3620	nM
1.533	IC50	=	1533	nM
1.388	IC50	=	1388	nM
	IC50				NA
10	IC50	>	10000	nM
	IC50				NA
0.043	IC50	=	43	nM
	IC50				NA
	IC50				NA
	IC50				NA
0.74	IC50	=	740	nM
10	IC50	>	10000	nM
	IC50				NA
0.042	IC50	=	42	nM

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

来源：DTP/NCI 靶标：N/A

External ID: IGROV1_OneDose

Protocol: NCI-60 Human Tumor Cell Lines Screen was performed using the standard one-dose NCI protocol, which is described in more detail at https://dtp.cancer.gov/discovery_development/nci-60/default.htm.

Compounds with GIPRCNT values below 10 were considered active. Activity score was based on GIPRCNT using the following formula:
max(-GIPRCNT/2 + 50, 0)
Score is 0 for GIPRCNT values of 100 or above, 50 for GIPRCNT values of 0, and 100 for GIPRCNT values of -100.

Comment: These data are a subset of the data from the NCI human tumor cell line screen. Compounds are identified by the NCI National Service Center (NSC) number, which is contained in the
PUBCHEM_EXT_DATASOURCE_REGID field. In the NCI cell line identification system, IGROV1 is panel number 6, cell number 10. PANELCODE or PANELNAME identify the NCI-60 cell panel. PANELNBR does NOT identify the NCI-60 panel.

EXPID is the NCI internal tracking number for the experiment identifier, and PREFIX = 'S' for the NSCs submitted through the NCI Chemical Agents repository.

Substance concentration unit is indicated in the data table, using the following abbreviations: M = molar (M), u = micrograms/milliliter (microg/mL), V = volumetric fraction.

M_GIPRCNT represents the mean growth percent for that experiment, and N_GIPRCNT indicates the number of values for that NSC within an experiment, while STDEV_GIPRCNT is the standard deviation. Most NSCs are tested once per experiment, resulting in EXP_COUNT = 1.

EXPID	PREFIX	CONCENTRATION_UNIT	CONCENTRATION	PANELNBR	CELLNBR	PANELNAME	CELLNAME	PANELCODE	M_GIPRCNT	N_GIPRCNT	EXP_COUNT
0809OS51	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	89.6274	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	94.0185	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	77.1805	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	76.1686	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	82.5618	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	88.7561	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	83.5845	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	92.7497	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	70.9555	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	58.7306	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	72.6041	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	90.3839	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	110.2345	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	97.6538	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	93.7697	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	56.4618	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	80.8893	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	79.078	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	-20.3008	1	1
0810OS71	S	M	1.0E-5	6	10	Ovarian Cancer	IGROV1	OVA	72.0949	1	1

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

来源：ChEMBL 靶标：N/A

External ID: CHEMBL4703129

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 22
First Page: 115731
Last Page: 115731
DOI: 10.1016/j.bmc.2020.115731

Standard Type	Standard Relation	Standard Value	Activity Comment
LogD	=	1.4
LogD			Not Determined
LogD	=	1.35
LogD	=	1.1
LogD			Not Determined
LogD			Not Determined
LogD	=	1.44
LogD			Not Determined
LogD	=	0.8

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

来源：ChEMBL 靶标：Cell division protein FtsZ

External ID: CHEMBL1032394

Protocol: N/A

Comment: Journal: Bioorg. Med. Chem. Lett.
Year: 2009
Volume: 19
Issue: 2
First Page: 524
Last Page: 527
DOI: 10.1016/j.bmcl.2008.11.021

Target ChEMBL ID: CHEMBL5690
ChEMBL Target Name: Cell division protein ftsZ
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

Standard Type	Activity Comment
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated
Activity	Not Evaluated

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: CHEMBL4703131

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 22
First Page: 115731
Last Page: 115731
DOI: 10.1016/j.bmc.2020.115731

Standard Type	Standard Relation	Standard Value
pKa	=	3.99
pKa	>	12
pKa	=	4.13
pKa	>	12
pKa	>	12
pKa	>	12
pKa	=	5.12

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: CHEMBL4703130

Protocol: N/A

Comment: Journal: Bioorg Med Chem
Year: 2020
Volume: 28
Issue: 22
First Page: 115731
Last Page: 115731
DOI: 10.1016/j.bmc.2020.115731

Standard Type	Standard Relation	Standard Value	Activity Comment
LogD	=	-0.65
LogD			Not Determined
LogD	=	-0.7
LogD	=	-0.95
LogD			Not Determined
LogD			Not Determined
LogD	=	-0.7
LogD			Not Determined
LogD	=	-1.11

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

来源：ChEMBL 靶标：Poly [ADP-ribose] polymerase 1

External ID: CHEMBL763795

Protocol: N/A

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

Journal: J. Med. Chem.
Year: 2001
Volume: 44
Issue: 23
First Page: 3786
Last Page: 3794
DOI: 10.1021/jm010116l

Target ChEMBL ID: CHEMBL3105
ChEMBL Target Name: Poly [ADP-ribose] polymerase-1
ChEMBL Target Type: SINGLE PROTEIN - Target is a single protein chain
Relationship Type: H - Homologous protein target assigned
Confidence: Homologous single protein target assigned

PubChem Standard Value	Standard Type	Standard Relation	Standard Value	Standard Units	Data Validity Comment
0.3	IC50	=	300	nM
33	IC50	=	33000	nM
200	IC50	=	200000	nM	Outside typical range
120	IC50	=	120000	nM	Outside typical range
160	IC50	=	160000	nM	Outside typical range
1	IC50	=	1000	nM
20	IC50	=	20000	nM
300	IC50	=	300000	nM	Outside typical range
55	IC50	=	55000	nM
8.5	IC50	=	8500	nM
0.18	IC50	=	180	nM
1800	IC50	=	1800000	nM	Outside typical range
2200	IC50	=	2200000	nM	Outside typical range
8.1	IC50	=	8100	nM
12	IC50	=	12000	nM
1.4	IC50	=	1400	nM
19	IC50	=	19000	nM
9.1	IC50	=	9100	nM
17	IC50	=	17000	nM
0.39	IC50	=	390	nM

618-47-3 靶点实验数据