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Compound Detail

CHEMBL444271

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CC(=O)N(O)C(C)c1ccc(CC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444271
Phase Preclinical
Structure Type MOL
InChI Key HUJZZJJEIUVNDJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
3.18
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.64
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 C14H21NO2
MW 235.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.19

Activity Summary

IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 420.0 nM 6.38 In vitro inhibition of 5-lipoxygenase in RBL-1 cells 3336029

Literature References

PubMed DOI Target Context # Activities
3336029 10.1021/jm00396a002 Rattus norvegicus 4
3336029 10.1021/jm00396a002 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine