Compound Detail

CHEMBL4558022

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CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCC(=O)OC)CC3)cc2)ncc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4558022
Phase	Preclinical
Structure Type	MOL
InChI Key	IFMLFCIKGPQUCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

628.2

MW (Da)

4.32

ALogP

HBA

HBD

128.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.58	6.58	260.0	1
U-87 MG CHEMBL614247	IC50	5.88	5.88	1310.0	1
PC-3 CHEMBL390	IC50	5.7	5.7	1990.0	1
MCF7 CHEMBL387	IC50	5.64	5.64	2290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	260.0	nM	6.58	Antiproliferative activity against human HCT116 cells overexpressing FAK assesse...	31129452
U-87 MG	IC50	=	1310.0	nM	5.88	Antiproliferative activity against human U87MG cells overexpressing FAK assessed...	31129452
PC-3	IC50	=	1990.0	nM	5.7	Antiproliferative activity against human PC3 cells overexpressing FAK assessed a...	31129452
MCF7	IC50	=	2290.0	nM	5.64	Antiproliferative activity against human MCF7 cells overexpressing FAK assessed ...	31129452

PubMed	DOI	Target Context	# Activities
31129452	10.1016/j.ejmech.2019.05.048	Focal adhesion kinase 1	1
31129452	10.1016/j.ejmech.2019.05.048	HCT-116	1
31129452	10.1016/j.ejmech.2019.05.048	PC-3	1
31129452	10.1016/j.ejmech.2019.05.048	U-87 MG	1
31129452	10.1016/j.ejmech.2019.05.048	MCF7	1

Data from ChEMBL 36 via Core Engine