Compound Detail

CHEMBL4781497

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CN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4781497
Phase	Preclinical
Structure Type	MOL
InChI Key	MQVUPVZQUGOYBB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

4.82

ALogP

HBA

HBD

86.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.6	6.6	250.0	1
A549 CHEMBL392	IC50	5.46	5.46	3460.0	1
NCI-H1975 CHEMBL614348	IC50	5.38	5.38	4150.0	1
PC-9 CHEMBL614102	IC50	5.24	5.24	5780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	250.0	nM	6.6	Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplas...	32402937
A549	IC50	=	3460.0	nM	5.46	Antiproliferative activity against human A549 cells harboring wild type EGFR ass...	32402937
NCI-H1975	IC50	=	4150.0	nM	5.38	Antiproliferative activity against human H1975 cells harboring EGFR L858R/T790M ...	32402937
PC-9	IC50	=	5780.0	nM	5.24	Antiproliferative activity against human PC9 cells harboring EGFRdel19 mutant as...	32402937

PubMed	DOI	Target Context	# Activities
32402937	10.1016/j.ejmech.2020.112388	Epidermal growth factor receptor	3
32402937	10.1016/j.ejmech.2020.112388	Unchecked	1
32402937	10.1016/j.ejmech.2020.112388	NCI-H1975	1
32402937	10.1016/j.ejmech.2020.112388	A549	1
32402937	10.1016/j.ejmech.2020.112388	PC-9	1
32402937	10.1016/j.ejmech.2020.112388	L02	1

Data from ChEMBL 36 via Core Engine