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Compound Detail

CHEMBL113908

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C/C(=C1/SC(=S)NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113908
Phase Preclinical
Structure Type MOL
InChI Key XPSGQOCLQUKGOB-GDNBJRDFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.6
MW (Da)
4.87
ALogP
4
HBA
2
HBD
49.3
PSA (Ų)
0.55
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 C19H25NO2S2
MW 363.55
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.64 5.64 2300.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2300.0 nM 5.64 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221
Cyclooxygenase IC50 = 4500.0 nM 5.35 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