Compound Detail
CHEMBL31947
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
Basic Information
| ChEMBL ID | CHEMBL31947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJXVROLCYARZCT-KEKPXRHTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
4.34
ALogP
7
HBA
3
HBD
143.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 2.0 | nM | 8.7 | Inhibition of Human cathepsin K | 11311061 |
| Cathepsin S | Ki | = | 26.0 | nM | 7.58 | Inhibitory activity against Human cathepsin S | 11311061 |
| Procathepsin L | Ki | = | 47.0 | nM | 7.33 | Inhibitory activity against Human cathepsin L | 11311061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311061 | 10.1021/jm000481x | Cathepsin K | 1 |
| 11311061 | 10.1021/jm000481x | Procathepsin L | 1 |
| 11311061 | 10.1021/jm000481x | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine