Compound Detail
CHEMBL5595970
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CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@@H](N)CSC(c2ccccc2)c2ccccc2)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5595970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOZSWBIYGBLIEV-KGNLUTAVSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
582.1
MW (Da)
2.72
ALogP
10
HBA
3
HBD
131.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Puromycin-sensitive aminopeptidase CHEMBL2264 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Aminopeptidase N CHEMBL1907 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.8 | mL.min-1.g-1 | Mus musculus |
| CL | 156.0 | mL.min-1.g-1 | Mus musculus |
| CL | 3.2 | mL.min-1.g-1 | Homo sapiens |
| CL | 517.2 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 6.078 | hr | Mus musculus |
| T1/2 | 0.1483 | hr | Mus musculus |
| T1/2 | 7.218 | hr | Homo sapiens |
| T1/2 | 0.045 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Puromycin-sensitive aminopeptidase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase ext... | 38917665 |
| Aminopeptidase N | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of Aminopeptidase N (unknown origin) using Ala-AMC as substrate incub... | 38917665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38917665 | 10.1016/j.ejmech.2024.116604 | ADMET | 27 |
| 38917665 | 10.1016/j.ejmech.2024.116604 | Mus musculus | 18 |
| 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 |
Data from ChEMBL 36 via Core Engine