Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL558728

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558728
Phase Preclinical
Structure Type MOL
InChI Key BPPJICARWSVVER-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.39
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16F3N3O2S
MW 359.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 5.0 nM 8.3 Inhibition of human COX2 expressed in african green monkey COS cells assessed as... 19520573

Literature References

PubMed DOI Target Context # Activities
19520573 10.1016/j.bmcl.2009.02.085 Unchecked 1
19520573 10.1016/j.bmcl.2009.02.085 Prostaglandin G/H synthase 1 1
19520573 10.1016/j.bmcl.2009.02.085 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine