Compound Detail

CHEMBL3823193

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COc1cc(/C=C/C(=O)OCc2cc(OC)c(O)c(OC)c2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3823193
Phase	Preclinical
Structure Type	MOL
InChI Key	GLFHONIJKHQLPL-FNORWQNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

2.88

ALogP

HBA

HBD

94.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.68	5.68	2100.0	1
MDA-MB-231 CHEMBL400	IC50	5.4	5.31	4000.0	3
MDA-MB-468 CHEMBL614335	IC50	5.16	5.16	6900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	IC50	=	2100.0	nM	5.68	Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase d...	27258622
MDA-MB-231	IC50	=	4000.0	nM	5.4	Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ...	27258622
MDA-MB-231	IC50	=	4200.0	nM	5.38	Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses...	27258622
MDA-MB-468	IC50	=	6900.0	nM	5.16	Antiproliferative activity against human MDA-MB-468 cells expressing c-MET asses...	27258622
MDA-MB-231	IC50	=	7100.0	nM	5.15	Antiinvasive activity against human MDA-MB-231 cells expressing c-MET assessed a...	27258622

PubMed	DOI	Target Context	# Activities
27258622	10.1016/j.ejmech.2016.04.043	MDA-MB-231	4
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
27258622	10.1016/j.ejmech.2016.04.043	ADMET	1

Data from ChEMBL 36 via Core Engine