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Compound Detail

CHEMBL230375

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CC(C)(C)OC(=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230375
Phase Preclinical
Structure Type MOL
InChI Key HPVMFLPLCWKVQM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
3.57
ALogP
3
HBA
1
HBD
65.6
PSA (Ų)
0.89
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 C21H29N3O3
MW 371.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 740.0 nM 6.13 Inhibition of 5-LOX in rat peritoneal leukocytes 17336065

Literature References

PubMed DOI Target Context # Activities
17336065 10.1016/j.bmcl.2007.02.038 Polyunsaturated fatty acid 5-lipoxygenase 2

Data from ChEMBL 36 via Core Engine