Compound Detail

CHEMBL87746

Enter ChEMBL ID:

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

COc1c(Br)cc(/C=C2\C(=O)Nc3ccccc32)cc1C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL87746
Phase	Preclinical
Structure Type	MOL
InChI Key	XEFHBSLLSUQSHE-ZROIWOOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.3

MW (Da)

5.25

ALogP

HBA

HBD

38.3

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	4.72	4.72	19000.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.72	4.72	19000.0	1
Vascular endothelial growth factor receptor 1 CHEMBL3516	IC50	4.33	4.33	46600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	19000.0	nM	4.72	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Receptor tyrosine-protein kinase erbB-2	IC50	=	19000.0	nM	4.72	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Vascular endothelial growth factor receptor 1	IC50	=	46600.0	nM	4.33	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163

PubMed	DOI	Target Context	# Activities
9651163	10.1021/jm980123i	Platelet-derived growth factor receptor beta	1
9651163	10.1021/jm980123i	Vascular endothelial growth factor receptor 1	1
9651163	10.1021/jm980123i	Epidermal growth factor receptor	1
9651163	10.1021/jm980123i	Receptor tyrosine-protein kinase erbB-2	1
9651163	10.1021/jm980123i	Insulin-like growth factor 1 receptor	1

Data from ChEMBL 36 via Core Engine