Compound Detail

CHEMBL1796223

Enter ChEMBL ID:

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

NC1(CCn2cc(F)c(=O)[nH]c2=O)OC(=O)C(OCc2ccccc2)=C1OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1796223
Phase	Preclinical
Structure Type	MOL
InChI Key	HXJBHYIHBYYTJT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.4

MW (Da)

1.92

ALogP

HBA

HBD

125.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.68	4.68	20870.0	1
WI-38 CHEMBL614391	IC50	4.44	4.44	36240.0	1
HepG2 CHEMBL395	IC50	4.37	4.37	42800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	20870.0	nM	4.68	Cytostatic activity against human MCF7 cells assessed as inhibition of cell prol...	21524828
WI-38	IC50	=	36240.0	nM	4.44	Cytotoxicity against human WI38 cells assessed as inhibition of cell proliferati...	21524828
HepG2	IC50	=	42800.0	nM	4.37	Cytostatic activity against human HepG2 cells assessed as inhibition of cell pro...	21524828

PubMed	DOI	Target Context	# Activities
21524828	10.1016/j.ejmech.2011.03.066	WI-38	1
21524828	10.1016/j.ejmech.2011.03.066	MIA PaCa-2	1
21524828	10.1016/j.ejmech.2011.03.066	SW-620	1
21524828	10.1016/j.ejmech.2011.03.066	HepG2	1
21524828	10.1016/j.ejmech.2011.03.066	MCF7	1
21524828	10.1016/j.ejmech.2011.03.066	HeLa	1

Data from ChEMBL 36 via Core Engine