Compound Detail

CHEMBL1630111

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1630111
Phase	Preclinical
Structure Type	MOL
InChI Key	DWLVUAOJOFAURW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

580.0

MW (Da)

7.84

ALogP

HBA

HBD

115.3

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.54	8.54	2.9	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.24	8.24	5.7	1
CAL-27 CHEMBL1075408	IC50	6.48	6.48	330.0	1
Insulin receptor CHEMBL1981	IC50	5.89	5.89	1300.0	1
SK-BR-3 CHEMBL613834	IC50	5.89	5.89	1300.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	5.41	5.41	3900.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.4	5.4	4000.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.35	5.35	4500.0	1
HeLa CHEMBL399	IC50	5.1	5.1	8000.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	2.9	nM	8.54	Inhibition of EGFR by flash plate based radioactive enzyme assay	21080629
Receptor tyrosine-protein kinase erbB-2	IC50	=	5.7	nM	8.24	Inhibition of HER2 by flash plate based radioactive enzyme assay	21080629
CAL-27	IC50	=	330.0	nM	6.48	Cytotoxicity against human CAL27 cells overexpressing EGFR by resazurin dye redu...	21080629
Insulin receptor	IC50	=	1300.0	nM	5.89	Inhibition of INSR by flash plate based radioactive enzyme assay	21080629
SK-BR-3	IC50	=	1300.0	nM	5.89	Cytotoxicity against human SKBR3 cells overexpressing HER2 by resazurin dye redu...	21080629
Serine/threonine-protein kinase PLK1	IC50	=	3900.0	nM	5.41	Inhibition of PLK1 by flash plate based radioactive enzyme assay	21080629
Platelet-derived growth factor receptor beta	IC50	=	4000.0	nM	5.4	Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay	21080629
Tyrosine-protein kinase ABL1	IC50	=	4500.0	nM	5.35	Inhibition of ABL1 by flash plate based radioactive enzyme assay	21080629
HeLa	IC50	=	8000.0	nM	5.1	Cytotoxicity against human HeLa cells overexpressing HDAC by resazurin dye reduc...	21080629
Cyclin-dependent kinase 2	IC50	=	15000.0	nM	4.82	Inhibition of CDK2 by flash plate based radioactive enzyme assay	21080629

PubMed	DOI	Target Context	# Activities
21080629	10.1021/jm100665z	Unchecked	2
21080629	10.1021/jm100665z	Epidermal growth factor receptor	1
21080629	10.1021/jm100665z	SK-BR-3	1
21080629	10.1021/jm100665z	CAL-27	1
21080629	10.1021/jm100665z	HeLa	1
21080629	10.1021/jm100665z	Serine/threonine-protein kinase PLK1	1
21080629	10.1021/jm100665z	Cyclin-dependent kinase 2	1
21080629	10.1021/jm100665z	Tyrosine-protein kinase ABL1	1
21080629	10.1021/jm100665z	Insulin receptor	1
21080629	10.1021/jm100665z	Platelet-derived growth factor receptor beta	1
21080629	10.1021/jm100665z	Receptor tyrosine-protein kinase erbB-2	1
21080629	10.1021/jm100665z	Histone deacetylase 1	1
21080629	10.1021/jm100665z	A549	1
21080629	10.1021/jm100665z	SK-OV-3	1
21080629	10.1021/jm100665z	A-431	1
21080629	10.1021/jm100665z	Histone deacetylase	1
21080629	10.1021/jm100665z	Histone deacetylase 8	1
21080629	10.1021/jm100665z	Histone deacetylase 3	1
21080629	10.1021/jm100665z	Histone deacetylase 6	1

Data from ChEMBL 36 via Core Engine