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Compound Detail

CHEMBL309274

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CC(C)C[C@H](N)[C@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309274
Phase Preclinical
Structure Type MOL
InChI Key PDGQBIYMLALKTR-BJDJZHNGSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
-1.30
ALogP
5
HBA
4
HBD
138.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H28N4O4
MW 328.41
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.31

Activity Summary

IC50 8 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xaa-Pro aminopeptidase 2
CHEMBL4610
 IC50 4.24 4.15 58000.0 2
Xaa-Pro dipeptidase
CHEMBL4185
 IC50 4.23 4.23 59000.0 1
Xaa-Pro aminopeptidase 1
CHEMBL3782
 IC50 4.04 4.04 92000.0 1
Xaa-Pro aminopeptidase 2
CHEMBL2970
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xaa-Pro aminopeptidase 2 IC50 = 58000.0 nM 4.24 Inhibition against membrane bound monkey aminopeptidase P 10395480
Xaa-Pro dipeptidase IC50 = 59000.0 nM 4.23 Inhibition against Prolidase from pig kidney. 10395480
Xaa-Pro aminopeptidase 2 IC50 = 88000.0 nM 4.06 Inhibition against membrane bound human aminopeptidase P 10395480
Xaa-Pro aminopeptidase 1 IC50 = 92000.0 nM 4.04 Inhibition against cytosolic Aminopeptidase P from human heart. 10395480
Xaa-Pro aminopeptidase 2 IC50 = 100000.0 nM 4.0 Activity against membrane bound rat aminopeptidase P 10395480

Literature References

PubMed DOI Target Context # Activities
10395480 10.1021/jm9805642 Xaa-Pro aminopeptidase 2 3
10395480 10.1021/jm9805642 Unchecked 2
10395480 10.1021/jm9805642 Xaa-Pro aminopeptidase 1 2
10395480 10.1021/jm9805642 Xaa-Pro dipeptidase 1
10395480 10.1021/jm9805642 Cytosol aminopeptidase 1

Data from ChEMBL 36 via Core Engine