Compound Detail

CHEMBL4780493

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COc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)C4CCNCC4)cc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4780493
Phase	Preclinical
Structure Type	MOL
InChI Key	LBGLUQINWPUOOC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

5.05

ALogP

HBA

HBD

88.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	7.24	7.24	57.7	1
A549 CHEMBL392	IC50	6.35	6.35	450.0	1
MDA-MB-231 CHEMBL400	IC50	5.98	5.98	1050.0	1
U-87 MG CHEMBL614247	IC50	5.97	5.97	1060.0	1
HK-2 CHEMBL4296428	IC50	4.93	4.93	11690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	57.7	nM	7.24	Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) ex...	31923858
A549	IC50	=	450.0	nM	6.35	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	31923858
MDA-MB-231	IC50	=	1050.0	nM	5.98	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	31923858
U-87 MG	IC50	=	1060.0	nM	5.97	Antiproliferative activity against human U-87MG cells assessed as inhibition of ...	31923858
HK-2	IC50	=	11690.0	nM	4.93	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