Compound Detail
CHEMBL79092
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C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL79092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXQMBLUFKRQEEZ-ITWBUVANSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
-1.20
ALogP
7
HBA
4
HBD
159.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytosol aminopeptidase CHEMBL3965 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Xaa-Pro aminopeptidase 2 CHEMBL2970 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Xaa-Pro aminopeptidase 2 CHEMBL4610 | IC50 | 4.96 | 4.855 | 11000.0 | 2 |
| Xaa-Pro dipeptidase CHEMBL4185 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.47 | 4.43 | 34000.0 | 2 |
| Xaa-Pro aminopeptidase 1 CHEMBL3782 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytosol aminopeptidase | IC50 | = | 180.0 | nM | 6.75 | Inhibition against Leucyl aminopeptidase from pig kidney. | 10395480 |
| Xaa-Pro aminopeptidase 2 | IC50 | = | 9200.0 | nM | 5.04 | Activity against membrane bound rat aminopeptidase P | 10395480 |
| Xaa-Pro aminopeptidase 2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition against membrane bound human aminopeptidase P | 10395480 |
| Xaa-Pro aminopeptidase 2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition against membrane bound monkey aminopeptidase P | 10395480 |
| Xaa-Pro dipeptidase | IC50 | = | 29000.0 | nM | 4.54 | Inhibition against Prolidase from pig kidney. | 10395480 |
| Unchecked | IC50 | = | 34000.0 | nM | 4.47 | Inhibition against Aminopeptidase P from bovine. | 10395480 |
| Unchecked | IC50 | = | 41000.0 | nM | 4.39 | Inhibition against Aminopeptidase P from Escherichia coli. | 10395480 |
| Xaa-Pro aminopeptidase 1 | IC50 | = | 82000.0 | nM | 4.09 | 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 | 1 |
| 10395480 | 10.1021/jm9805642 | Xaa-Pro dipeptidase | 1 |
| 10395480 | 10.1021/jm9805642 | Cytosol aminopeptidase | 1 |
Data from ChEMBL 36 via Core Engine