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Compound Detail

CHEMBL80368

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C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCCC1C(=O)NO)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80368
Phase Preclinical
Structure Type MOL
InChI Key LOSBOHMHLCTYGM-XKGSQUFQSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
-0.72
ALogP
5
HBA
4
HBD
141.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H26N4O5
MW 354.41
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.71

Activity Summary

IC50 10 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xaa-Pro aminopeptidase 2
CHEMBL4610
 IC50 4.68 4.5 21000.0 2
Xaa-Pro aminopeptidase 2
CHEMBL2970
 IC50 4.43 4.43 37000.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xaa-Pro aminopeptidase 2 IC50 = 21000.0 nM 4.68 Inhibition against membrane bound monkey aminopeptidase P 10395480
Xaa-Pro aminopeptidase 2 IC50 = 37000.0 nM 4.43 Activity against membrane bound rat aminopeptidase P 10395480
Xaa-Pro aminopeptidase 2 IC50 = 48000.0 nM 4.32 Inhibition against membrane bound human aminopeptidase P 10395480
Unchecked IC50 = 50000.0 nM 4.3 Inhibition against Aminopeptidase P from bovine. 10395480

Literature References

PubMed DOI Target Context # Activities
10395480 10.1021/jm9805642 Xaa-Pro aminopeptidase 2 9
10395480 10.1021/jm9805642 Unchecked 6
10395480 10.1021/jm9805642 Xaa-Pro aminopeptidase 1 3
10395480 10.1021/jm9805642 Xaa-Pro dipeptidase 3
10395480 10.1021/jm9805642 Cytosol aminopeptidase 3

Data from ChEMBL 36 via Core Engine