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Compound Detail

CHEMBL417392

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CC(=O)N(O)C(C)c1ccc(Oc2ccc3c(c2)Cc2ccccc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417392
Phase Preclinical
Structure Type MOL
InChI Key DLOVDSOVVJUWDH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
5.35
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO3
MW 359.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4900.0 nM 5.31 In vitro inhibition of 5-lipoxygenase from RBL-1 cells 3172130

Literature References

PubMed DOI Target Context # Activities
3172130 10.1021/jm00118a016 Polyunsaturated fatty acid 5-lipoxygenase 1
3172130 10.1021/jm00118a016 Unchecked 1

Data from ChEMBL 36 via Core Engine