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Compound Detail

CHEMBL220941

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CC(C)CC(C(=O)NO)C(=O)N1CCC(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220941
Phase Preclinical
Structure Type MOL
InChI Key LOEZGUJVZCKNSF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.64
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.48
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 C19H28N2O3
MW 332.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase N
CHEMBL4117
 IC50 6.39 6.39 406.0 1
Aminopeptidase N
CHEMBL2590
 IC50 6.34 6.34 452.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aminopeptidase N IC50 = 406.0 nM 6.39 Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase 17326615
Aminopeptidase N IC50 = 452.0 nM 6.34 Inhibition of microsomal neural aminopeptidase in pig kidney 17070058

Literature References

PubMed DOI Target Context # Activities
17326615 10.1021/jm061169b Aminopeptidase N 3
17070058 10.1016/j.bmc.2006.10.010 Aminopeptidase N 1

Data from ChEMBL 36 via Core Engine