Compound Detail

CHEMBL4203001

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CN(CCO)c1nc(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4203001
Phase	Preclinical
Structure Type	MOL
InChI Key	IJCZZZUGGVWJSH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.6

MW (Da)

3.87

ALogP

HBA

HBD

105.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.29	7.29	51.3	1
HCC827 CHEMBL4296422	IC50	6.62	6.62	240.0	1
NCI-H1975 CHEMBL614348	IC50	6.23	6.23	590.0	1
A549 CHEMBL392	IC50	6.16	6.16	690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	51.3	nM	7.29	Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Pol...	29466773
HCC827	IC50	=	240.0	nM	6.62	Antiproliferative activity against human HCC827 cells harboring EGFR E746-A750 d...	29466773
NCI-H1975	IC50	=	590.0	nM	6.23	Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7...	29466773
A549	IC50	=	690.0	nM	6.16	Antiproliferative activity against human A549 cells harboring wild type EGFR aft...	29466773

PubMed	DOI	Target Context	# Activities
29466773	10.1016/j.ejmech.2018.02.051	Epidermal growth factor receptor	4
29466773	10.1016/j.ejmech.2018.02.051	HCC827	1
29466773	10.1016/j.ejmech.2018.02.051	NCI-H1975	1
29466773	10.1016/j.ejmech.2018.02.051	A549	1

Data from ChEMBL 36 via Core Engine