Compound Detail
CHEMBL5591455
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CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CSC23CC4CC(CC(C4)C2)C3)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5591455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVBJRZGRZWBVKZ-ODUMNJGYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
0.66
ALogP
11
HBA
4
HBD
151.7
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL1907 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Puromycin-sensitive aminopeptidase CHEMBL2264 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | IC50 | = | 47.0 | nM | 7.33 | Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incub... | 38917665 |
| Puromycin-sensitive aminopeptidase | IC50 | = | 74.0 | nM | 7.13 | Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase ext... | 38917665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38917665 | 10.1016/j.ejmech.2024.116604 | Aminopeptidase N | 2 |
| 38917665 | 10.1016/j.ejmech.2024.116604 | Puromycin-sensitive aminopeptidase | 1 |
| 38917665 | 10.1016/j.ejmech.2024.116604 | Vero | 1 |
| 38917665 | 10.1016/j.ejmech.2024.116604 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine