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Compound Detail

CHEMBL331917

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COC(=O)CCCN(C)CCOc1ccc(Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331917
Phase Preclinical
Structure Type MOL
InChI Key QDTNBSZEDPOPNU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.54
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO3
MW 341.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene A-4 hydrolase
CHEMBL4618
 IC50 6.35 6.345 450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene A-4 hydrolase IC50 = 450.0 nM 6.35 Inhibition of human leukotriene A4 hydrolase (LTA-4). 12139459
Leukotriene A-4 hydrolase IC50 = 460.0 nM 6.34 Inhibition of human whole blood LTB-4 production (Leukotriene B-4). 12139459

Literature References

PubMed DOI Target Context # Activities
12139459 10.1021/jm0200916 Leukotriene A-4 hydrolase 2
12139459 10.1021/jm0200916 Mus musculus 1

Data from ChEMBL 36 via Core Engine