Compound Detail

CHEMBL3822722

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COc1cc(/C=C/C(=O)OCCc2cc(OC)c(O)c(OC)c2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3822722
Phase	Preclinical
Structure Type	MOL
InChI Key	VTWKKTHQXAHGRW-FNORWQNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

2.92

ALogP

HBA

HBD

94.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.46	5.46	3500.0	1
MDA-MB-231 CHEMBL400	IC50	5.03	4.925	9300.0	2
MDA-MB-468 CHEMBL614335	IC50	4.78	4.78	16800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	IC50	=	3500.0	nM	5.46	Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase d...	27258622
MDA-MB-231	IC50	=	9300.0	nM	5.03	Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ...	27258622
MDA-MB-231	IC50	=	15100.0	nM	4.82	Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses...	27258622
MDA-MB-468	IC50	=	16800.0	nM	4.78	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