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Compound Detail

CHEMBL79083

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C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCC1S)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79083
Phase Preclinical
Structure Type MOL
InChI Key JFWDWFXCGCCNKI-XEAZBWPWSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
0.07
ALogP
4
HBA
3
HBD
92.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H23N3O3S
MW 313.42
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.74

Activity Summary

IC50 10 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xaa-Pro aminopeptidase 2
CHEMBL2970
 IC50 5.47 5.47 3400.0 1
Xaa-Pro aminopeptidase 1
CHEMBL3782
 IC50 5.2 4.74 6300.0 2
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1
Xaa-Pro aminopeptidase 2
CHEMBL4610
 IC50 4.89 4.715 13000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xaa-Pro aminopeptidase 2 IC50 = 3400.0 nM 5.47 Activity against membrane bound rat aminopeptidase P 10395480
Xaa-Pro aminopeptidase 1 IC50 = 6300.0 nM 5.2 Inhibition against cytosolic Aminopeptidase P from human heart. 10395480
Unchecked IC50 = 10000.0 nM 5.0 Inhibition against Aminopeptidase P from bovine. 10395480
Xaa-Pro aminopeptidase 2 IC50 = 13000.0 nM 4.89 Inhibition against membrane bound monkey aminopeptidase P 10395480
Xaa-Pro aminopeptidase 2 IC50 = 29000.0 nM 4.54 Inhibition against membrane bound human aminopeptidase P 10395480
Xaa-Pro aminopeptidase 1 IC50 = 53000.0 nM 4.28 Inhibition against cytosolic Aminopeptidase P from human heart. 10395480

Literature References

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

Data from ChEMBL 36 via Core Engine