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

CHEMBL325315

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\SC(=O)NC2=O)cc(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325315
Phase Preclinical
Structure Type MOL
InChI Key WTFRBPFGVYMQIN-ZROIWOOFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
4.61
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.77
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 C18H23NO2S
MW 317.45
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.48 5.48 3300.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 3300.0 nM 5.48 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221
Cyclooxygenase IC50 = 4600.0 nM 5.34 Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells... 8295221

Literature References

PubMed DOI Target Context # Activities
8295221 10.1021/jm00028a017 Polyunsaturated fatty acid 5-lipoxygenase 1
8295221 10.1021/jm00028a017 Cyclooxygenase 1
8295221 10.1021/jm00028a017 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine