Compound Detail
CHEMBL78505
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C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL78505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZQDJXSJXCVXAN-FCZNNESMSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
633.8
MW (Da)
-2.19
ALogP
9
HBA
7
HBD
217.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytosol aminopeptidase CHEMBL3965 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Xaa-Pro aminopeptidase 2 CHEMBL2970 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Xaa-Pro aminopeptidase 1 CHEMBL3782 | IC50 | 5.57 | 5.37 | 2700.0 | 2 |
| Xaa-Pro aminopeptidase 2 CHEMBL4610 | IC50 | 5.55 | 5.51 | 2800.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.265 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytosol aminopeptidase | IC50 | = | 290.0 | nM | 6.54 | Inhibition against Leucyl aminopeptidase from pig kidney. | 10395480 |
| Xaa-Pro aminopeptidase 2 | IC50 | = | 660.0 | nM | 6.18 | Activity against membrane bound rat aminopeptidase P | 10395480 |
| Xaa-Pro aminopeptidase 1 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition against cytosolic Aminopeptidase P from human heart. | 10395480 |
| Xaa-Pro aminopeptidase 2 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition against membrane bound human aminopeptidase P | 10395480 |
| Xaa-Pro aminopeptidase 2 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition against membrane bound monkey aminopeptidase P | 10395480 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition against Aminopeptidase P from bovine. | 10395480 |
| Xaa-Pro aminopeptidase 1 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition against Aminopeptidase P from human platelets. | 10395480 |
| Unchecked | IC50 | = | 7400.0 | nM | 5.13 | Inhibition against Aminopeptidase P from Escherichia coli. | 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