Compound Detail

CHEMBL330879

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COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc3ccccc3c2)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL330879
Phase	Preclinical
Structure Type	MOL
InChI Key	PWAFUGMDLMAVBQ-CAOOACKPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

4.24

ALogP

HBA

HBD

96.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	5.77	5.3167	1700.0	3
Epidermal growth factor receptor and ErbB2 (HER1 and HER2) CHEMBL2111431	IC50	5.34	5.34	4600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	1700.0	nM	5.77	Inhibitory concentration against EGF receptor by autophosphorylation	7902440
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)	IC50	=	4600.0	nM	5.34	Inhibitory concentration against ErbB2/neu (HER-2) by autophosphorylation	7902440
Epidermal growth factor receptor	IC50	=	6600.0	nM	5.18	Inhibitory concentration against EGF receptor by polyGAT phosphorylation	7902440
Epidermal growth factor receptor	IC50	=	10000.0	nM	5.0	Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation	7902440

PubMed	DOI	Target Context	# Activities
7902440	10.1021/jm00075a010	Epidermal growth factor receptor	3
7902440	10.1021/jm00075a010	Epidermal growth factor receptor and ErbB2 (HER1 and HER2)	1

Data from ChEMBL 36 via Core Engine