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Compound Detail

CHEMBL119422

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CCOC(=O)CN(C)CCCCOc1ccc(Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119422
Phase Preclinical
Structure Type MOL
InChI Key YRBQGSRURFLIFS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
3.93
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29NO3
MW 355.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene A-4 hydrolase
CHEMBL4618
 IC50 5.48 5.33 3300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene A-4 hydrolase IC50 = 3300.0 nM 5.48 Inhibition of human whole blood LTB-4 production (Leukotriene B-4). 12139459
Leukotriene A-4 hydrolase IC50 = 6600.0 nM 5.18 Inhibition of human leukotriene A4 hydrolase (LTA-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