Compound Detail

CHEMBL4799952

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COc1ccccc1-c1csc2cnc(Nc3cc(F)c(C(=O)NC4CCNCC4)cc3F)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4799952
Phase	Preclinical
Structure Type	MOL
InChI Key	IVDWLTZQEUFLDQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.6

MW (Da)

4.87

ALogP

HBA

HBD

88.2

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	7.62	7.62	24.2	1
U-87 MG CHEMBL614247	IC50	5.83	5.83	1480.0	1
MDA-MB-231 CHEMBL400	IC50	5.59	5.59	2570.0	1
A549 CHEMBL392	IC50	5.27	5.27	5390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	24.2	nM	7.62	Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) ex...	31923858
U-87 MG	IC50	=	1480.0	nM	5.83	Antiproliferative activity against human U-87MG cells assessed as inhibition of ...	31923858
MDA-MB-231	IC50	=	2570.0	nM	5.59	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	31923858
A549	IC50	=	5390.0	nM	5.27	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