Compound Detail
CHEMBL206525
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CC(C)C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL206525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXFLVWLLWLHTRY-VABKMULXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
3.91
ALogP
5
HBA
3
HBD
120.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 46.0 | nM | 7.34 | Inhibition of cathepsin S | 16686537 |
| Cathepsin B | Ki | = | 18000.0 | nM | 4.75 | Inhibition of cathepsin B | 16686537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686537 | 10.1021/jm058289o | Cathepsin B | 1 |
| 16686537 | 10.1021/jm058289o | Proteasome component C5 | 1 |
| 16686537 | 10.1021/jm058289o | Proteasome Macropain subunit | 1 |
| 16686537 | 10.1021/jm058289o | Proteasome Macropain subunit MB1 | 1 |
| 16686537 | 10.1021/jm058289o | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine