Compound Detail

CHEMBL85021

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CC(C)c1cc(/C=C2\C(=O)Nc3ccccc32)cc(C(C)C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL85021
Phase	Preclinical
Structure Type	MOL
InChI Key	UGWOQEABVJFWIV-WQRHYEAKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

5.13

ALogP

HBA

HBD

49.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.4	5.61	400.0	2
NADPH oxidase 4 CHEMBL1250375	IC50	6.2	6.2	630.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	5.16	5.16	7000.0	1
Vascular endothelial growth factor receptor 1 CHEMBL3516	IC50	5.07	5.07	8500.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.0	5.0	10100.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.76	4.76	17500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	400.0	nM	6.4	Inhibition of EGFR	1479375
NADPH oxidase 4	IC50	=	630.0	nM	6.2	Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H...	20731357
Receptor tyrosine-protein kinase erbB-2	IC50	=	7000.0	nM	5.16	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Vascular endothelial growth factor receptor 1	IC50	=	8500.0	nM	5.07	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Insulin-like growth factor 1 receptor	IC50	=	10100.0	nM	5.0	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Epidermal growth factor receptor	IC50	=	15300.0	nM	4.82	Concentration required to achieve 50% inhibition of tyrosine phosphorylation on ...	9651163
Platelet-derived growth factor receptor beta	IC50	=	17500.0	nM	4.76	Test concentration required to achieve 50% inhibition of tyrosine phosphorylatio...	9651163

PubMed	DOI	Target Context	# Activities
20731357	10.1021/jm1004368	NADPH oxidase 4	3
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
1479375	10.1021/np50089a001	Epidermal growth factor receptor	1
20731357	10.1021/jm1004368	HEK293	1

Data from ChEMBL 36 via Core Engine