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Compound Detail

CHEMBL111438

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C/C(=C1/SC(NC#N)=NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111438
Phase Preclinical
Structure Type MOL
InChI Key LKBAFEZJUPGYBI-WJDWOHSUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
4.42
ALogP
5
HBA
2
HBD
85.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O2S
MW 371.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.92 5.92 1200.0 1
Cyclooxygenase
CHEMBL2095157
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1200.0 nM 5.92 Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... 8295221
Cyclooxygenase IC50 = 5100.0 nM 5.29 Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells... 8295221

Literature References

PubMed DOI Target Context # Activities
8295221 10.1021/jm00028a017 Polyunsaturated fatty acid 5-lipoxygenase 1
8295221 10.1021/jm00028a017 Cyclooxygenase 1
8295221 10.1021/jm00028a017 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine