Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL70191

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(C)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70191
Phase Preclinical
Structure Type MOL
InChI Key OXJFHHZLINJDQD-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
5.79
ALogP
4
HBA
0
HBD
31.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO2S
MW 375.49
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.71

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL5211
 IC50 8.3 7.1733 5.0 3
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.3 6.265 500.0 4
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 5.0 nM 8.3 Inhibition of 5-lipoxygenase in mouse macrophages. 1648621
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 30.0 nM 7.52 Inhibition of 5-lipoxygenase in mouse macrophages. 1648621
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 500.0 nM 6.3 Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in guinea pig. 1648621
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 = 500.0 nM 6.3 In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiti... 1321908
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 whole bl... 1648621
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2000.0 nM 5.7 Inhibition of 5-lipoxygenase in mouse macrophages. 1648621

Literature References

PubMed DOI Target Context # Activities
1648621 10.1021/jm00111a038 Polyunsaturated fatty acid 5-lipoxygenase 8
1321908 10.1021/jm00092a010 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine