Compound Detail

CHEMBL4557964

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CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4557964
Phase	Preclinical
Structure Type	MOL
InChI Key	VDVNKXCZSSGTFC-ARJAWSKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.9

MW (Da)

4.60

ALogP

HBA

HBD

109.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-453 CHEMBL614334	IC50	9.17	9.17	0.7	1
HCC827 CHEMBL4296422	IC50	8.26	8.26	5.6	1
NCI-H1975 CHEMBL614348	IC50	7.74	7.74	18.4	1
A-431 CHEMBL614069	IC50	7.02	7.02	94.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-453	IC50	=	0.68	nM	9.17	Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a...	30600209
HCC827	IC50	=	5.56	nM	8.26	Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan...	30600209
NCI-H1975	IC50	=	18.37	nM	7.74	Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M mu...	30600209
A-431	IC50	=	94.82	nM	7.02	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