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Compound Detail

CHEMBL1765905

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

Basic Information

ChEMBL ID CHEMBL1765905
Phase Preclinical
Structure Type MOL
InChI Key SMKUWLPJDRLBCV-GDNBJRDFSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.34
ALogP
4
HBA
1
HBD
64.7
PSA (Ų)
0.70
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 C17H14N2O2S
MW 310.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.83

Activity Summary

IC50 6 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.2 5.955 630.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 630.0 nM 6.2 Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 ... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 630.0 nM 6.2 Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of (5(S)... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 630.0 nM 6.2 Inhibition of 5-lipoxygenase in cell free S100 freshly isolated human PMNL cells... 22551629
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1930.0 nM 5.71 Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as i... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1930.0 nM 5.71 Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as i... 21341744
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1930.0 nM 5.71 Inhibition of 5-lipoxygenase in human polynuclear leukocytes assessed as inhibit... 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