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Compound Detail

CHEMBL325065

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CC(C)c1cc(/C=C2\SC(=O)NC2=O)cc(C(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325065
Phase Preclinical
Structure Type MOL
InChI Key PJHWHESCEXNAHD-QPEQYQDCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
3.96
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO3S
MW 305.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.66 6.66 220.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 220.0 nM 6.66 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221
Cyclooxygenase IC50 = 820.0 nM 6.09 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