Compound Detail
CHEMBL78699
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NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL78699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYJRZXLEYLLWOL-QZWWFDLISA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
-0.62
ALogP
5
HBA
3
HBD
130.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xaa-Pro dipeptidase CHEMBL4185 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Cytosol aminopeptidase CHEMBL3965 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Xaa-Pro aminopeptidase 1 CHEMBL3782 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| Xaa-Pro aminopeptidase 2 CHEMBL4610 | IC50 | 4.1 | 4.075 | 79000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xaa-Pro dipeptidase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition against Prolidase from pig kidney. | 10395480 |
| Cytosol aminopeptidase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition against Leucyl aminopeptidase from pig kidney. | 10395480 |
| Unchecked | IC50 | = | 16000.0 | nM | 4.8 | Inhibition against Aminopeptidase P from Escherichia coli. | 10395480 |
| Xaa-Pro aminopeptidase 1 | IC50 | = | 45000.0 | nM | 4.35 | Inhibition against cytosolic Aminopeptidase P from human heart. | 10395480 |
| Xaa-Pro aminopeptidase 2 | IC50 | = | 79000.0 | nM | 4.1 | Inhibition against membrane bound human aminopeptidase P | 10395480 |
| Xaa-Pro aminopeptidase 2 | IC50 | = | 89000.0 | nM | 4.05 | Inhibition against membrane bound monkey aminopeptidase P | 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