Compound Detail

CHEMBL4779569

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COc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)[C@H]4CCCNC4)cc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4779569
Phase	Preclinical
Structure Type	MOL
InChI Key	UDPSCVKNVATZTE-INIZCTEOSA-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 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	6.78	6.78	167.1	1
U-87 MG CHEMBL614247	IC50	6.52	6.52	300.0	1
MDA-MB-231 CHEMBL400	IC50	6.36	6.36	440.0	1
A549 CHEMBL392	IC50	6.3	6.3	500.0	1
HK-2 CHEMBL4296428	IC50	5.31	5.31	4890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	167.1	nM	6.78	Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) ex...	31923858
U-87 MG	IC50	=	300.0	nM	6.52	Antiproliferative activity against human U-87MG cells assessed as inhibition of ...	31923858
MDA-MB-231	IC50	=	440.0	nM	6.36	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	31923858
A549	IC50	=	500.0	nM	6.3	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	31923858
HK-2	IC50	=	4890.0	nM	5.31	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