Compound Detail

CHEMBL4791977

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CNC(=O)c1ccc(Nc2ncc3scc(-c4ccccc4OC)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4791977
Phase	Preclinical
Structure Type	MOL
InChI Key	YPPUDNFZYQCHLP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

4.47

ALogP

HBA

HBD

76.1

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	7.1	7.1	79.3	1
A549 CHEMBL392	IC50	6.51	6.51	310.0	1
HK-2 CHEMBL4296428	IC50	6.15	6.15	710.0	1
U-87 MG CHEMBL614247	IC50	6.15	6.15	710.0	1
MDA-MB-231 CHEMBL400	IC50	5.67	5.67	2120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	79.3	nM	7.1	Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) ex...	31923858
A549	IC50	=	310.0	nM	6.51	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	31923858
U-87 MG	IC50	=	710.0	nM	6.15	Antiproliferative activity against human U-87MG cells assessed as inhibition of ...	31923858
HK-2	IC50	=	710.0	nM	6.15	Cytotoxicity against human HK2 cells assessed as inhibition of cell proliferatio...	31923858
MDA-MB-231	IC50	=	2120.0	nM	5.67	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
31923858	10.1016/j.ejmech.2019.112024	HK-2	1

Data from ChEMBL 36 via Core Engine