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

CHEMBL324472

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
CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OC(F)(F)F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324472
Phase Preclinical
Structure Type MOL
InChI Key XPKLFHUWSLTEEY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.8
MW (Da)
4.49
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.63
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 C17H12ClF3N2O3S
MW 416.81
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 10000.0 nM 5.0 In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) ... 12877584

Literature References

PubMed DOI Target Context # Activities
12877584 10.1021/jm030765s Prostaglandin G/H synthase 2 3
12877584 10.1021/jm030765s Prostaglandin G/H synthase 1 1
12877584 10.1021/jm030765s Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine