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Compound Detail

CHEMBL230921

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COc1ccc2c(c1)c(CCCC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230921
Phase Preclinical
Structure Type MOL
InChI Key XPBPUSUVGMNYAH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.9
MW (Da)
4.48
ALogP
5
HBA
0
HBD
60.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27ClN2O4
MW 454.95
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.65 5.65 2250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2250.0 nM 5.65 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