Compound Detail

CHEMBL3934034

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CCC(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3934034
Phase	Preclinical
Structure Type	MOL
InChI Key	YUEWCBSNZWDONI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

5.31

ALogP

HBA

HBD

85.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.44	7.44	36.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.39	6.39	404.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	6.34	6.34	460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	36.0	nM	7.44	Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-121...	27491023
Receptor tyrosine-protein kinase erbB-2	IC50	=	404.0	nM	6.39	Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-125...	27491023
Receptor tyrosine-protein kinase erbB-4	IC50	=	460.0	nM	6.34	Irreversible inhibition of GST-tagged ERBB4 (unknown origin) (Gly-259 to Gly-690...	27491023

PubMed	DOI	Target Context	# Activities
27491023	10.1021/acs.jmedchem.6b00883	Epidermal growth factor receptor	1
27491023	10.1021/acs.jmedchem.6b00883	Receptor tyrosine-protein kinase erbB-2	1
27491023	10.1021/acs.jmedchem.6b00883	Receptor tyrosine-protein kinase erbB-4	1

Data from ChEMBL 36 via Core Engine