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

CHEMBL62874

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
CC(C)(C)c1cc(/C=C2/CCN(O)S2(=O)=O)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62874
Phase Preclinical
Structure Type MOL
InChI Key ZHHHCZJNXYVNJZ-LCYFTJDESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
3.75
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27NO4S
MW 353.48
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2095157
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 700.0 nM 6.16 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