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Compound Detail

CHEMBL113525

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

Basic Information

ChEMBL ID CHEMBL113525
Phase Preclinical
Structure Type MOL
InChI Key HZYSIBNRDWCXBF-GDNBJRDFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
4.70
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.72
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 C19H25NO3S
MW 347.48
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 480.0 nM 6.32 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221

Literature References

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

Data from ChEMBL 36 via Core Engine