Compound Detail

CHEMBL4789753

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COc1ccccc1-c1csc2cnc(Nc3ccc(CP(=O)(OC)OC)cc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4789753
Phase	Preclinical
Structure Type	MOL
InChI Key	JHAPGQGRXCYODV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

6.10

ALogP

HBA

HBD

82.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	6.87	6.87	134.0	1
U-87 MG CHEMBL614247	IC50	5.77	5.77	1710.0	1
A549 CHEMBL392	IC50	5.75	5.75	1800.0	1
MDA-MB-231 CHEMBL400	IC50	5.11	5.11	7810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	134.0	nM	6.87	Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) ex...	31923858
U-87 MG	IC50	=	1710.0	nM	5.77	Antiproliferative activity against human U-87MG cells assessed as inhibition of ...	31923858
A549	IC50	=	1800.0	nM	5.75	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	31923858
MDA-MB-231	IC50	=	7810.0	nM	5.11	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	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