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Compound Detail

CHEMBL1765904

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

Basic Information

ChEMBL ID CHEMBL1765904
Phase Preclinical
Structure Type MOL
InChI Key YLMMKMOIJVMZTL-WJDWOHSUSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.76
ALogP
4
HBA
0
HBD
47.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO3S
MW 325.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.79

Activity Summary

IC50 6 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.5 5.95 320.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 320.0 nM 6.5 Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as i... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 320.0 nM 6.5 Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as i... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 320.0 nM 6.5 Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibit... 22551629
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4000.0 nM 5.4 Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 ... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4000.0 nM 5.4 Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4000.0 nM 5.4 Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells... 22551629

Literature References

PubMed DOI Target Context # Activities
21341744 10.1021/jm101165z Polyunsaturated fatty acid 5-lipoxygenase 4
22551629 10.1016/j.bmc.2012.04.003 Polyunsaturated fatty acid 5-lipoxygenase 4

Data from ChEMBL 36 via Core Engine