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Compound Detail

CHEMBL129215

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CCC1(CC)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129215
Phase Preclinical
Structure Type MOL
InChI Key WVOYZEONSBZBRS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
5.74
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.67
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FO2S
MW 372.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 65000.0 nM 4.19 Tested for inhibition against Prostaglandin G/H synthase 2 7966148

Literature References

PubMed DOI Target Context # Activities
7966148 10.1021/jm00049a005 Prostaglandin G/H synthase 1 1
7966148 10.1021/jm00049a005 Prostaglandin G/H synthase 2 1
7966148 10.1021/jm00049a005 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine