Compound Detail

CHEMBL443523

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C=CC(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL443523
Phase	Preclinical
Structure Type	MOL
InChI Key	YGFCGWOZJQMOOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.2

MW (Da)

4.26

ALogP

HBA

HBD

66.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.6	9.0375	0.3	4
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.14	7.14	73.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.2512	nM	9.6	Inhibition of human recombinant EGFR	19170633
Epidermal growth factor receptor	IC50	=	0.45	nM	9.35	Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isol...	10346932
Epidermal growth factor receptor	IC50	=	0.4467	nM	9.35	Inhibition of human recombinant EGFR	19170633
Epidermal growth factor receptor	IC50	=	14.0	nM	7.85	Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor rece...	10346932
Receptor tyrosine-protein kinase erbB-2	IC50	=	73.0	nM	7.14	Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase ...	10346932

PubMed	DOI	Target Context	# Activities
10346932	10.1021/jm9806603	Epidermal growth factor receptor	3
19170633	10.1021/jm800829v	Epidermal growth factor receptor	2
10346932	10.1021/jm9806603	Receptor tyrosine-protein kinase erbB-2	1

Data from ChEMBL 36 via Core Engine