Compound Detail

CHEMBL4456300

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CCOCCOc1cc2ncnc(Nc3ccc(OCCOC)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4456300
Phase	Preclinical
Structure Type	MOL
InChI Key	DDDXLVSMIIXQRG-VOTSOKGWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.0

MW (Da)

4.52

ALogP

HBA

HBD

107.1

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-453 CHEMBL614334	IC50	8.78	8.78	1.6	1
HCC827 CHEMBL4296422	IC50	8.46	8.46	3.4	1
NCI-H1975 CHEMBL614348	IC50	8.14	8.14	7.3	1
A-431 CHEMBL614069	IC50	7.7	7.7	20.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-453	IC50	=	1.65	nM	8.78	Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a...	30600209
HCC827	IC50	=	3.43	nM	8.46	Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan...	30600209
NCI-H1975	IC50	=	7.3	nM	8.14	Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M mu...	30600209
A-431	IC50	=	20.06	nM	7.7	Antiproliferative activity against human A431 cells harboring wild-type EGFR aft...	30600209

PubMed	DOI	Target Context	# Activities
30600209	10.1016/j.bmcl.2018.12.056	NCI-H1975	1
30600209	10.1016/j.bmcl.2018.12.056	HCC827	1
30600209	10.1016/j.bmcl.2018.12.056	A-431	1
30600209	10.1016/j.bmcl.2018.12.056	MDA-MB-453	1

Data from ChEMBL 36 via Core Engine