Compound Detail

CHEMBL4062543

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C=CC(=O)NCCSc1nc(-c2ccccc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062543
Phase	Preclinical
Structure Type	MOL
InChI Key	IYWUOJLLJSBKSB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.6

MW (Da)

5.28

ALogP

HBA

HBD

82.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.77

EC50 2 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.77	8.0767	1.7	3
NCI-H1975 CHEMBL614348	EC50	5.5	5.5	3200.0	1
A-431 CHEMBL614069	EC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	1.7	nM	8.77	Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues...	28603991
Epidermal growth factor receptor	IC50	=	12.0	nM	7.92	Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 re...	28603991
Epidermal growth factor receptor	IC50	=	29.0	nM	7.54	Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to ...	28603991
NCI-H1975	EC50	=	3200.0	nM	5.5	Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7...	28603991
A-431	EC50	=	11000.0	nM	4.96	Antiproliferative activity against human A431 cells harboring wild type EGFR ass...	28603991

PubMed	DOI	Target Context	# Activities
28603991	10.1021/acs.jmedchem.7b00316	Epidermal growth factor receptor	3
28603991	10.1021/acs.jmedchem.7b00316	A-431	1
28603991	10.1021/acs.jmedchem.7b00316	NCI-H1975	1

Data from ChEMBL 36 via Core Engine