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Compound Detail

CHEMBL61731

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CC(C)CN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61731
Phase Preclinical
Structure Type MOL
InChI Key KFPHQDVUHVVYQL-GZTJUZNOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

393.6
MW (Da)
5.02
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.78
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 C22H35NO3S
MW 393.59
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2095157
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 410.0 nM 6.39 In vitro inhibitory effect on production of prostaglandin E2 (PGE2) in rat synov... 10821716

Literature References

PubMed DOI Target Context # Activities
10821716 10.1021/jm9906015 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine