Compound Detail

CHEMBL491277

Enter ChEMBL ID:

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

COc1cc(/C=C\c2ccc3cc[nH]c3c2)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL491277
Phase	Preclinical
Structure Type	MOL
InChI Key	DCHRFESROXHHKC-ARJAWSKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

279.3

MW (Da)

4.36

ALogP

HBA

HBD

34.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MIA PaCa-2 CHEMBL614725	IC50	6.7	6.7	200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.6	6.6	250.0	1
MDA-MB-231 CHEMBL400	IC50	6.6	6.6	250.0	1
SNU-423 CHEMBL1075584	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MIA PaCa-2	IC50	=	200.0	nM	6.7	Cytotoxicity against human MIAPaCa2 cells after 48 hrs by alamar blue assay	19117761
NON-PROTEIN TARGET	IC50	=	250.0	nM	6.6	Cytotoxicity against human UCI101 cells after 48 hrs by alamar blue assay	19117761
MDA-MB-231	IC50	=	250.0	nM	6.6	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by alamar blue assay	19117761
SNU-423	IC50	=	700.0	nM	6.16	Cytotoxicity against human SNU423 cells after 48 hrs by alamar blue assay	19117761

PubMed	DOI	Target Context	# Activities
19117761	10.1016/j.bmc.2008.12.002	NON-PROTEIN TARGET	1
19117761	10.1016/j.bmc.2008.12.002	SNU-423	1
19117761	10.1016/j.bmc.2008.12.002	MDA-MB-231	1
19117761	10.1016/j.bmc.2008.12.002	MIA PaCa-2	1

Data from ChEMBL 36 via Core Engine