Compound Detail

CHEMBL4786967

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COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cc3C)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4786967
Phase	Preclinical
Structure Type	MOL
InChI Key	XUKLMBGZXHMYHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.6

MW (Da)

4.90

ALogP

HBA

HBD

88.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	7.58	7.58	26.5	1
U-87 MG CHEMBL614247	IC50	6.6	6.6	250.0	1
MDA-MB-231 CHEMBL400	IC50	5.49	5.49	3240.0	1
A549 CHEMBL392	IC50	5.47	5.47	3420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	26.5	nM	7.58	Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) ex...	31923858
U-87 MG	IC50	=	250.0	nM	6.6	Antiproliferative activity against human U-87MG cells assessed as inhibition of ...	31923858
MDA-MB-231	IC50	=	3240.0	nM	5.49	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	31923858
A549	IC50	=	3420.0	nM	5.47	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	31923858

PubMed	DOI	Target Context	# Activities
31923858	10.1016/j.ejmech.2019.112024	Focal adhesion kinase 1	1
31923858	10.1016/j.ejmech.2019.112024	U-87 MG	1
31923858	10.1016/j.ejmech.2019.112024	A549	1
31923858	10.1016/j.ejmech.2019.112024	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine