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Compound Detail

CHEMBL329999

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CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329999
Phase Preclinical
Structure Type MOL
InChI Key RVVDMLSNAOCSHH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
5.59
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.68
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19F3O2S
MW 392.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 2.0 nM 8.7 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2). 8568815

Literature References

PubMed DOI Target Context # Activities
8568815 10.1021/jm950664x Prostaglandin G/H synthase 2 1
8568815 10.1021/jm950664x Prostaglandin G/H synthase 1 1
8568815 10.1021/jm950664x Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine