Compound Detail

CHEMBL4787717

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COc1cc(C(=O)NC2CCNCC2)ccc1Nc1ncc2scc(-c3ccccc3OC)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4787717
Phase	Preclinical
Structure Type	MOL
InChI Key	PAQTVICEMANNAC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

4.60

ALogP

HBA

HBD

97.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	7.57	7.57	27.2	1
MDA-MB-231 CHEMBL400	IC50	5.65	5.65	2240.0	1
A549 CHEMBL392	IC50	5.54	5.54	2880.0	1
U-87 MG CHEMBL614247	IC50	5.19	5.19	6400.0	1
HK-2 CHEMBL4296428	IC50	4.91	4.91	12210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	27.2	nM	7.57	Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) ex...	31923858
MDA-MB-231	IC50	=	2240.0	nM	5.65	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	31923858
A549	IC50	=	2880.0	nM	5.54	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	31923858
U-87 MG	IC50	=	6400.0	nM	5.19	Antiproliferative activity against human U-87MG cells assessed as inhibition of ...	31923858
HK-2	IC50	=	12210.0	nM	4.91	Cytotoxicity against human HK2 cells assessed as inhibition of cell proliferatio...	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
31923858	10.1016/j.ejmech.2019.112024	HK-2	1

Data from ChEMBL 36 via Core Engine