Compound Detail

CHEMBL4789212

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COc1cc(C(=O)NC2CCNCC2)c(F)cc1Nc1ncc2scc(-c3ccccc3OC)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4789212
Phase	Preclinical
Structure Type	MOL
InChI Key	RRSINXKFGITOLR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.6

MW (Da)

4.74

ALogP

HBA

HBD

97.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Focal adhesion kinase 1 CHEMBL2695	IC50	7.42	7.42	38.2	1
HK-2 CHEMBL4296428	IC50	6.11	6.11	780.0	1
MDA-MB-231 CHEMBL400	IC50	5.94	5.94	1160.0	1
A549 CHEMBL392	IC50	5.72	5.72	1900.0	1
U-87 MG CHEMBL614247	IC50	5.45	5.45	3590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Focal adhesion kinase 1	IC50	=	38.2	nM	7.42	Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) ex...	31923858
HK-2	IC50	=	780.0	nM	6.11	Cytotoxicity against human HK2 cells assessed as inhibition of cell proliferatio...	31923858
MDA-MB-231	IC50	=	1160.0	nM	5.94	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	31923858
A549	IC50	=	1900.0	nM	5.72	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	31923858
U-87 MG	IC50	=	3590.0	nM	5.45	Antiproliferative activity against human U-87MG cells assessed as inhibition of ...	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