Compound Detail

CHEMBL4560518

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C=C(Br)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4560518
Phase	Preclinical
Structure Type	MOL
InChI Key	LOUHLQRZBSJEBB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.8

MW (Da)

5.43

ALogP

HBA

HBD

85.4

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCC827 CHEMBL4296422	IC50	8.19	8.19	6.4	1
MDA-MB-453 CHEMBL614334	IC50	7.82	7.82	15.1	1
NCI-H1975 CHEMBL614348	IC50	7.4	7.4	39.4	1
A-431 CHEMBL614069	IC50	6.24	6.24	572.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCC827	IC50	=	6.39	nM	8.19	Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan...	30600209
MDA-MB-453	IC50	=	15.05	nM	7.82	Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a...	30600209
NCI-H1975	IC50	=	39.44	nM	7.4	Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M mu...	30600209
A-431	IC50	=	572.2	nM	6.24	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