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Compound Detail

CHEMBL323686

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CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)NS(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323686
Phase Preclinical
Structure Type MOL
InChI Key SHSJNKJJJLNOHA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
3.87
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O4S
MW 466.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene A-4 hydrolase
CHEMBL4618
 IC50 9.0 8.06 1.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene A-4 hydrolase IC50 = 1.0 nM 9.0 Inhibition of human leukotriene A4 hydrolase (LTA-4). 12139459
Leukotriene A-4 hydrolase IC50 = 75.0 nM 7.12 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