Compound Detail

CHEMBL116547

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COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(CSCc2ccccc2)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116547
Phase	Preclinical
Structure Type	MOL
InChI Key	SMPHSAOFBCCNMS-DJKKODMXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

5.04

ALogP

HBA

HBD

110.8

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.12	5.7233	750.0	3
Epidermal growth factor receptor and ErbB2 (HER1 and HER2) CHEMBL2111431	IC50	5.21	5.21	6200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	750.0	nM	6.12	Inhibitory concentration against EGF receptor by polyGAT phosphorylation	7902440
Epidermal growth factor receptor	IC50	=	2000.0	nM	5.7	Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation	7902440
Epidermal growth factor receptor	IC50	=	4500.0	nM	5.35	Inhibitory concentration against EGF receptor by autophosphorylation	7902440
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)	IC50	=	6200.0	nM	5.21	Inhibitory concentration against ErbB2/neu (HER-2) by autophosphorylation	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