Compound Detail

CHEMBL4468146

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4468146
Phase	Preclinical
Structure Type	MOL
InChI Key	NJHDYUHKGOBVKW-WAYWQWQTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.3

MW (Da)

5.27

ALogP

HBA

HBD

85.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.83	8.83	1.5	1
NCI-H1975 CHEMBL614348	IC50	8.8	8.8	1.6	1
HCC827 CHEMBL4296422	IC50	8.11	8.11	7.8	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.96	7.96	10.9	1
A-431 CHEMBL614069	IC50	7.62	7.62	24.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	1.49	nM	8.83	HTRF kinEASE TK: The kinase analysis in vitro was performed using the HTRF kinEA...	-
NCI-H1975	IC50	=	1.6	nM	8.8	Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M mu...	30600209
HCC827	IC50	=	7.78	nM	8.11	Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan...	30600209
Receptor tyrosine-protein kinase erbB-2	IC50	=	10.9	nM	7.96	HTRF kinEASE TK: The kinase analysis in vitro was performed using the HTRF kinEA...	-
A-431	IC50	=	24.02	nM	7.62	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