Compound Detail

CHEMBL447148

Enter ChEMBL ID:

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

NS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL447148
Phase	Preclinical
Structure Type	MOL
InChI Key	NGMLZRLOVANOEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.3

MW (Da)

1.29

ALogP

HBA

HBD

82.2

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.46	5.46	3500.0	2
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	5.28	5.28	5200.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3500.0	nM	5.46	Inhibition of potato LOX5	19136259
Unchecked	IC50	=	3500.0	nM	5.46	Inhibition of potato tuber 5LOX by polarographic method	20045317
Prostaglandin G/H synthase 1	IC50	=	5200.0	nM	5.28	Inhibition of ovine COX1 by enzyme immuno assay	19136259
Prostaglandin G/H synthase 2	IC50	=	6000.0	nM	5.22	Inhibition of human recombinant COX2 by enzyme immuno assay	19136259

PubMed	DOI	Target Context	# Activities
19136259	10.1016/j.bmcl.2008.12.066	Unchecked	1
19136259	10.1016/j.bmcl.2008.12.066	Prostaglandin G/H synthase 2	1
19136259	10.1016/j.bmcl.2008.12.066	Prostaglandin G/H synthase 1	1
19136259	10.1016/j.bmcl.2008.12.066	Rattus norvegicus	1
20045317	10.1016/j.bmcl.2009.12.047	Unchecked	1

Data from ChEMBL 36 via Core Engine