Compound Detail
CHEMBL29483
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL29483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXENQLUSOCKXDN-JZGSEIKYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
3.56
ALogP
7
HBA
3
HBD
143.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 2.3 | nM | 8.64 | Inhibition of Human cathepsin K | 11311061 |
| Procathepsin L | Ki | = | 39.0 | nM | 7.41 | 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 B | 1 |
Data from ChEMBL 36 via Core Engine