Compound Detail
CHEMBL118449
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
Basic Information
| ChEMBL ID | CHEMBL118449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGOULJOKRIZKRT-UWDVWBIHSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
3.95
ALogP
7
HBA
3
HBD
143.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.59 | 8.59 | 2.6 | 2 |
| Cathepsin S CHEMBL2954 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.8 | 7.8 | 16.0 | 2 |
| Cathepsin B CHEMBL4072 | Ki | 6.36 | 6.36 | 440.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 2.6 | nM | 8.59 | In vitro inhibition of human Cathepsin K. | 11262083 |
| Cathepsin K | Ki | = | 2.6 | nM | 8.59 | Inhibition of cathepsin K | 9733481 |
| Cathepsin S | Ki | = | 8.0 | nM | 8.1 | Inhibition of human Cathepsin S | 11262083 |
| Procathepsin L | Ki | = | 16.0 | nM | 7.8 | Inhibition of human Cathepsin L | 11262083 |
| Procathepsin L | Ki | = | 16.0 | nM | 7.8 | Inhibition of cathepsin L | 9733481 |
| Cathepsin B | Ki | = | 440.0 | nM | 6.36 | Inhibitory activity tested against human Cathepsin B | 11262083 |
| Cathepsin B | Ki | = | 440.0 | nM | 6.36 | Inhibition of cathepsin B | 9733481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262083 | 10.1021/jm000320t | Cathepsin K | 1 |
| 11262083 | 10.1021/jm000320t | Cathepsin B | 1 |
| 11262083 | 10.1021/jm000320t | Cathepsin S | 1 |
| 11262083 | 10.1021/jm000320t | Procathepsin L | 1 |
| 9733481 | 10.1021/jm980295f | Cathepsin K | 1 |
| 9733481 | 10.1021/jm980295f | Cathepsin B | 1 |
| 9733481 | 10.1021/jm980295f | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine