Compound Detail

CHEMBL4442324

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4442324
Phase	Preclinical
Structure Type	MOL
InChI Key	WWPOZAFRVUMWEO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.9

MW (Da)

5.00

ALogP

HBA

HBD

85.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCC827 CHEMBL4296422	IC50	9.28	9.28	0.5	1
A-431 CHEMBL614069	IC50	7.26	7.26	54.5	1
MDA-MB-453 CHEMBL614334	IC50	7.24	7.24	58.2	1
NCI-H1975 CHEMBL614348	IC50	7.14	7.14	72.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCC827	IC50	=	0.53	nM	9.28	Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan...	30600209
A-431	IC50	=	54.45	nM	7.26	Antiproliferative activity against human A431 cells harboring wild-type EGFR aft...	30600209
MDA-MB-453	IC50	=	58.2	nM	7.24	Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a...	30600209
NCI-H1975	IC50	=	72.49	nM	7.14	Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M mu...	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