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Compound Detail

CHEMBL328319

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CC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328319
Phase Preclinical
Structure Type MOL
InChI Key GUROYFQDMNQKKP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
2.33
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H26NO4P
MW 279.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.50

Activity Summary

Ki 3 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosol aminopeptidase
CHEMBL3965
 Ki 7.19 7.075 65.0 2
Aminopeptidase N
CHEMBL2590
 Ki 5.99 5.99 1015.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosol aminopeptidase Ki = 65.0 nM 7.19 Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney 12801228
Cytosol aminopeptidase Ki = 110.0 nM 6.96 Binding affinity for cytosolic leucine aminopeptidase (LAP) from porcine kidney 12801228
Aminopeptidase N Ki = 1015.0 nM 5.99 Binding affinity towards aminopeptidase N (APN) from pig kidney 12801228

Literature References

PubMed DOI Target Context # Activities
12801228 10.1021/jm030795v Cytosol aminopeptidase 2
12801228 10.1021/jm030795v Aminopeptidase N 2

Data from ChEMBL 36 via Core Engine