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Compound Detail

CHEMBL2369858

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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 CHEMBL2369858
Phase Preclinical
Structure Type MOL
InChI Key PDGQBIYMLALKTR-FIQHERPVSA-N
6
Targets
9
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 9 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xaa-Pro aminopeptidase 2
CHEMBL4610
 IC50 6.64 6.505 230.0 2
Xaa-Pro aminopeptidase 2
CHEMBL2970
 IC50 6.51 6.51 310.0 1
Xaa-Pro dipeptidase
CHEMBL4185
 IC50 6.18 6.18 660.0 1
Xaa-Pro aminopeptidase 1
CHEMBL3782
 IC50 5.96 5.3 1100.0 2
Unchecked
CHEMBL612545
 IC50 5.77 5.725 1700.0 2
Cytosol aminopeptidase
CHEMBL3965
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xaa-Pro aminopeptidase 2 IC50 = 230.0 nM 6.64 Inhibition against membrane bound monkey aminopeptidase P 10395480
Xaa-Pro aminopeptidase 2 IC50 = 310.0 nM 6.51 Activity against membrane bound rat aminopeptidase P 10395480
Xaa-Pro aminopeptidase 2 IC50 = 430.0 nM 6.37 Inhibition against membrane bound human aminopeptidase P 10395480
Xaa-Pro dipeptidase IC50 = 660.0 nM 6.18 Inhibition against Prolidase from pig kidney. 10395480
Xaa-Pro aminopeptidase 1 IC50 = 1100.0 nM 5.96 Inhibition against Aminopeptidase P from human platelets. 10395480
Unchecked IC50 = 1700.0 nM 5.77 Inhibition against Aminopeptidase P from Escherichia coli. 10395480
Unchecked IC50 = 2100.0 nM 5.68 Inhibition against Aminopeptidase P from bovine. 10395480
Cytosol aminopeptidase IC50 = 7800.0 nM 5.11 Inhibition against Leucyl aminopeptidase from pig kidney. 10395480
Xaa-Pro aminopeptidase 1 IC50 = 23000.0 nM 4.64 Inhibition against cytosolic Aminopeptidase P from human heart. 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