Compound Detail

CHEMBL3824063

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COc1cc(/C=C/C(=O)OCCCc2ccc(O)cc2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3824063
Phase	Preclinical
Structure Type	MOL
InChI Key	BQXSSEMEZZYUSE-YRNVUSSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

3.30

ALogP

HBA

HBD

76.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.32	5.22	4800.0	2
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.09	5.09	8200.0	1
MDA-MB-468 CHEMBL614335	IC50	5.03	5.03	9400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	4800.0	nM	5.32	Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ...	27258622
MDA-MB-231	IC50	=	7600.0	nM	5.12	Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses...	27258622
Hepatocyte growth factor receptor	IC50	=	8200.0	nM	5.09	Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase d...	27258622
MDA-MB-468	IC50	=	9400.0	nM	5.03	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
27258622	10.1016/j.ejmech.2016.04.043	ADMET	1

Data from ChEMBL 36 via Core Engine