Compound Detail

CHEMBL3822574

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(/C=C/C(=O)OCCCc2ccc(O)cc2)ccc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3822574
Phase	Preclinical
Structure Type	MOL
InChI Key	XFUIYXWXTQPIHV-YRNVUSSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

3.17

ALogP

HBA

HBD

81.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.37	5.085	4300.0	2
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.1	5.1	8000.0	1
MDA-MB-468 CHEMBL614335	IC50	4.79	4.79	16100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	4300.0	nM	5.37	Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ...	27258622
Hepatocyte growth factor receptor	IC50	=	8000.0	nM	5.1	Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase d...	27258622
MDA-MB-231	IC50	=	15800.0	nM	4.8	Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses...	27258622
MDA-MB-468	IC50	=	16100.0	nM	4.79	Antiproliferative activity against human MDA-MB-468 cells expressing c-MET asses...	27258622

PubMed	DOI	Target Context	# Activities
27258622	10.1016/j.ejmech.2016.04.043	MDA-MB-231	2
27258622	10.1016/j.ejmech.2016.04.043	Hepatocyte growth factor receptor	1
27258622	10.1016/j.ejmech.2016.04.043	MDA-MB-468	1

Data from ChEMBL 36 via Core Engine