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Compound Detail

CHEMBL348933

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CCCCC/C=C\C/C=C\C=C\C=C\C1SC1CCCC(=O)OC

Basic Information

ChEMBL ID CHEMBL348933
Phase Preclinical
Structure Type MOL
InChI Key UVBQAJZBOBYZGD-GDYIDAEQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

348.6
MW (Da)
6.01
ALogP
3
HBA
0
HBD
26.3
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32O2S
MW 348.55
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.38

Activity Summary

IC50 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 65000.0 nM 4.19 Inhibitory activity against 5-lipoxygenase 6298421

Literature References

PubMed DOI Target Context # Activities
6298421 10.1021/jm00355a015 Polyunsaturated fatty acid 5-lipoxygenase 2

Data from ChEMBL 36 via Core Engine