Compound Detail
CHEMBL377532
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COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(-c2ccccc2)o1
Basic Information
| ChEMBL ID | CHEMBL377532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXZWCFAKBKPJDX-QKDODKLFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
2.79
ALogP
10
HBA
4
HBD
198.7
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.09 | 5.09 | 8100.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | Ki | = | 0.72 | nM | 9.14 | Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome | 16686537 |
| Cathepsin S | Ki | = | 8100.0 | nM | 5.09 | Inhibition of cathepsin S | 16686537 |
| Cathepsin B | Ki | = | 44000.0 | nM | 4.36 | Inhibition of cathepsin B | 16686537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686537 | 10.1021/jm058289o | Proteasome Macropain subunit MB1 | 2 |
| 16686537 | 10.1021/jm058289o | Proteasome Macropain subunit | 1 |
| 16686537 | 10.1021/jm058289o | Cathepsin B | 1 |
| 16686537 | 10.1021/jm058289o | Proteasome component C5 | 1 |
| 16686537 | 10.1021/jm058289o | PC-3 | 1 |
| 16686537 | 10.1021/jm058289o | Cathepsin S | 1 |
| 16686537 | 10.1021/jm058289o | Plasma | 1 |
| 16686537 | 10.1021/jm058289o | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine