Compound Detail
CHEMBL281540
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL281540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APGQPPIXNOCMOK-SVBPBHIXSA-N |
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
3.47
ALogP
7
HBA
4
HBD
151.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 7.66 | 7.66 | 22.0 | 4 |
| Procathepsin L CHEMBL3837 | Ki | 6.47 | 6.47 | 340.0 | 2 |
| Cathepsin S CHEMBL2954 | Ki | 6.05 | 6.05 | 890.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.89 | 5.89 | 1300.0 | 2 |
| Papain CHEMBL4779 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 22.0 | nM | 7.66 | The apparent binding affinity against cathepsin K. | 10669559 |
| Cathepsin K | Ki | = | 22.0 | nM | 7.66 | Inhibitory activity measured against cathepsin K. | 9804696 |
| Cathepsin K | Ki | = | 22.0 | nM | 7.66 | Inhibition of cathepsin K | 9733481 |
| Cathepsin K | Ki | = | 22.0 | nM | 7.66 | Inhibition of Human cathepsin K | 11311061 |
| Procathepsin L | Ki | = | 340.0 | nM | 6.47 | The apparent binding affinity against cathepsin L. | 10669559 |
| Procathepsin L | Ki | = | 340.0 | nM | 6.47 | Inhibitory activity against Human cathepsin L | 11311061 |
| Cathepsin S | Ki | = | 890.0 | nM | 6.05 | Inhibitory activity against Human cathepsin S | 11311061 |
| Cathepsin B | Ki | = | 1300.0 | nM | 5.89 | The apparent binding affinity against cathepsin B. | 10669559 |
| Cathepsin B | Ki | = | 1300.0 | nM | 5.89 | Inhibitory activity against Human cathepsin B | 11311061 |
| Papain | Ki | = | 10000.0 | nM | 5.0 | Inhibitory activity measured against papain. | 9804696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Cathepsin K | 1 |
| 10669559 | 10.1021/jm990412m | Papain | 1 |
| 10669559 | 10.1021/jm990412m | Procathepsin L | 1 |
| 10669559 | 10.1021/jm990412m | Cathepsin B | 1 |
| 9804696 | 10.1021/jm980249f | Papain | 1 |
| 9804696 | 10.1021/jm980249f | Cathepsin K | 1 |
| 9733481 | 10.1021/jm980295f | Cathepsin K | 1 |
| 11311061 | 10.1021/jm000481x | Cathepsin K | 1 |
| 11311061 | 10.1021/jm000481x | Procathepsin L | 1 |
| 11311061 | 10.1021/jm000481x | Cathepsin S | 1 |
| 11311061 | 10.1021/jm000481x | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine