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Compound Detail

CHEMBL151987

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Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151987
Phase Preclinical
Structure Type MOL
InChI Key CNGLADDBNIYYRC-MDZDMXLPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.5
MW (Da)
5.20
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.82
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N2O
MW 326.48
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 1400.0 nM 5.85 Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells 1847426

Literature References

PubMed DOI Target Context # Activities
1847426 10.1021/jm00106a006 Cyclooxygenase 1
1847426 10.1021/jm00106a006 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine