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

CHEMBL538418

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
CCCCNc1nc(-c2ccc(S(N)(=O)=O)cc2)cc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL538418
Phase Preclinical
Structure Type MOL
InChI Key CXCYSZHREGZWQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.02
ALogP
5
HBA
2
HBD
98.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17F3N4O2S
MW 374.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 700.0 nM 6.16 Inhibition of human COX1 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