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

CHEMBL42409

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
Cc1c(C(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42409
Phase Preclinical
Structure Type MOL
InChI Key DITSXUUEJDNZAX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
4.74
ALogP
4
HBA
0
HBD
56.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F4NO3S
MW 425.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.92 6.92 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 120.0 nM 6.92 In vitro inhibitory activity against human prostaglandin G/H synthase 2 9171872
Prostaglandin G/H synthase 2 IC50 = 120.23 nM 6.92 Inhibition of human Prostaglandin G/H synthase 2 11563921

Literature References

PubMed DOI Target Context # Activities
9171872 10.1021/jm970036a Prostaglandin G/H synthase 2 1
9171872 10.1021/jm970036a Prostaglandin G/H synthase 1 1
11563921 10.1021/jm0101343 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine