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Compound Detail

CHEMBL1765888

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COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765888
Phase Preclinical
Structure Type MOL
InChI Key MPJWONVAQZMDCG-WJDWOHSUSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
4.06
ALogP
3
HBA
0
HBD
38.7
PSA (Ų)
0.80
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 C18H15NO2S
MW 309.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.00

Activity Summary

IC50 6 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.52 6.35 300.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 300.0 nM 6.52 Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 ... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 300.0 nM 6.52 Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 300.0 nM 6.52 Inhibition of 5-LO in human PMNL S100 extract using arachidonic acid as substrat... 25462262
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 660.0 nM 6.18 Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as i... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 660.0 nM 6.18 Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as i... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 660.0 nM 6.18 Inhibition of 5-LO in human PMNL using arachidonic acid as substrate assessed as... 25462262

Literature References

PubMed DOI Target Context # Activities
21341744 10.1021/jm101165z Polyunsaturated fatty acid 5-lipoxygenase 4
25462262 10.1016/j.ejmech.2014.10.054 Polyunsaturated fatty acid 5-lipoxygenase 4
22551629 10.1016/j.bmc.2012.04.003 U-937 2
25462262 10.1016/j.ejmech.2014.10.054 No relevant target 2

Data from ChEMBL 36 via Core Engine