Compound Detail

CHEMBL468580

Enter ChEMBL ID:

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

COc1ccc(/C(F)=C(/F)c2cc(OC)c(OC)c(OC)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL468580
Phase	Preclinical
Structure Type	MOL
InChI Key	NKLVCDSGWUCIPR-MSUUIHNZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.3

MW (Da)

4.19

ALogP

HBA

HBD

57.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	8.52	8.52	3.0	1
HT-29 CHEMBL384	IC50	6.96	6.96	110.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.34	5.34	4600.0	1
Unchecked CHEMBL612545	IC50	5.14	5.14	7300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	3.0	nM	8.52	Cytotoxic activity against human NCI-H460 cells after 72 hrs by sulforhodamine B...	18396857
HT-29	IC50	=	110.0	nM	6.96	Cytotoxic activity against human HT29 cells after 72 hrs by sulforhodamine B tes...	18396857
NON-PROTEIN TARGET	IC50	=	4600.0	nM	5.34	Antiproliferative activity against bovine microvascular endothelial cells	18396857
Unchecked	IC50	=	7300.0	nM	5.14	Inhibition of tubulin aggregation	18396857

PubMed	DOI	Target Context	# Activities
19530698	10.1021/jm900321u	NCI-H460	2
18396857	10.1021/jm701362m	Unchecked	1
18396857	10.1021/jm701362m	NON-PROTEIN TARGET	1
18396857	10.1021/jm701362m	NCI-H460	1
18396857	10.1021/jm701362m	HT-29	1

Data from ChEMBL 36 via Core Engine