Compound Detail

CHEMBL4781502

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CONC(=O)c1ccccc1Nc1cc(Nc2nn3c(c2C)CCC3)ncc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4781502
Phase	Preclinical
Structure Type	MOL
InChI Key	LXRHTFABAHVHJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.9

MW (Da)

3.96

ALogP

HBA

HBD

93.1

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 10.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	10.05	10.05	0.1	1
MDA-MB-231 CHEMBL400	IC50	6.13	6.13	740.0	1
NCI-H1975 CHEMBL614348	IC50	5.51	5.51	3110.0	1
DU-145 CHEMBL613508	IC50	5.47	5.47	3420.0	1
BXPC-3 CHEMBL614530	IC50	4.77	4.77	17090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.09	nM	10.05	Inhibition of tracer 236 binding to recombinant human GST-tagged full length FAK...	32784087
MDA-MB-231	IC50	=	740.0	nM	6.13	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	32784087
NCI-H1975	IC50	=	3110.0	nM	5.51	Antiproliferative activity against human NCI-H1975 cells assessed as reduction i...	32784087
DU-145	IC50	=	3420.0	nM	5.47	Antiproliferative activity against human DU-145 cells assessed as reduction in c...	32784087
BXPC-3	IC50	=	17090.0	nM	4.77	Antiproliferative activity against human BXPC-3 cells assessed as reduction in c...	32784087

PubMed	DOI	Target Context	# Activities
32784087	10.1016/j.bmcl.2020.127459	786-0	1
32784087	10.1016/j.bmcl.2020.127459	DU-145	1
32784087	10.1016/j.bmcl.2020.127459	NCI-H1975	1
32784087	10.1016/j.bmcl.2020.127459	BXPC-3	1
32784087	10.1016/j.bmcl.2020.127459	MDA-MB-231	1
32784087	10.1016/j.bmcl.2020.127459	Unchecked	1

Data from ChEMBL 36 via Core Engine