Compound Detail

CHEMBL4445960

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CCOC(=O)CSC(=S)N1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4445960
Phase	Preclinical
Structure Type	MOL
InChI Key	WWBCEBIYRDVNAY-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 5.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.45	5.45	3530.0	1
HCT-116 CHEMBL394	IC50	5.33	5.33	4690.0	1
U-87 MG CHEMBL614247	IC50	5.12	5.12	7540.0	1
MCF7 CHEMBL387	IC50	5.0	5.0	9930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	3530.0	nM	5.45	Antiproliferative activity against human PC3 cells overexpressing FAK assessed a...	31129452
HCT-116	IC50	=	4690.0	nM	5.33	Antiproliferative activity against human HCT116 cells overexpressing FAK assesse...	31129452
U-87 MG	IC50	=	7540.0	nM	5.12	Antiproliferative activity against human U87MG cells overexpressing FAK assessed...	31129452
MCF7	IC50	=	9930.0	nM	5.0	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