Compound Detail

CHEMBL3823395

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COc1cc(/C=C/C(=O)OCCc2ccc(O)c(O)c2)ccc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3823395
Phase	Preclinical
Structure Type	MOL
InChI Key	RNRCSBCOTVVEJM-QPJJXVBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

2.49

ALogP

HBA

HBD

102.0

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.34	5.19	4600.0	2
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.16	5.16	6900.0	1
MDA-MB-468 CHEMBL614335	IC50	4.98	4.98	10400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	4600.0	nM	5.34	Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ...	27258622
Hepatocyte growth factor receptor	IC50	=	6900.0	nM	5.16	Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase d...	27258622
MDA-MB-231	IC50	=	9200.0	nM	5.04	Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses...	27258622
MDA-MB-468	IC50	=	10400.0	nM	4.98	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