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Compound Detail

CHEMBL20953

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COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20953
Phase Preclinical
Structure Type MOL
InChI Key PHWUGPWQJTXVQO-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
5.71
ALogP
4
HBA
0
HBD
31.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21NO2S
MW 387.50
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.23

Activity Summary

IC50 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL5211
 IC50 7.85 6.5233 14.0 3
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.89 6.495 130.0 2
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.3 6.23 500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 14.0 nM 7.85 Inhibition of 5-lipoxygenase in mouse macrophages. 1648621
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 130.0 nM 6.89 Compound was tested for the inhibition of 5-lipoxygenase (5-LPO) in rat basophil... 1648621
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 500.0 nM 6.3 Inhibition of 5-lipoxygenase from human whole blood 8289184
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 500.0 nM 6.3 Inhibition of 5-lipoxygenase in human whole blood. 1648621
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 700.0 nM 6.16 Inhibition of 5-lipoxygenase from human whole blood 8289184
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 700.0 nM 6.16 Inhibition of 5-lipoxygenase in human whole blood. 1648621
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 800.0 nM 6.1 Compound was tested for the inhibition of 5-lipoxygenase (5-LPO) in rat basophil... 1648621
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1250.0 nM 5.9 Inhibitory concentration against 5-lipoxygenase from mouse macrophage 8289184
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1500.0 nM 5.82 Inhibition of 5-lipoxygenase in mouse macrophages. 1648621

Literature References

PubMed DOI Target Context # Activities
1648621 10.1021/jm00111a038 Polyunsaturated fatty acid 5-lipoxygenase 9
8289184 10.1021/jm00027a014 Polyunsaturated fatty acid 5-lipoxygenase 5

Data from ChEMBL 36 via Core Engine