Compound Detail
CHEMBL169560
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O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL169560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVLGQFVQGIIROT-MSEJLTFDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.8
MW (Da)
6.45
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Cathepsin K CHEMBL268 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.97 | 6.97 | 106.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 1.0 | nM | 9.0 | Inhibitory activity against recombinant human cathepsin L | 14684304 |
| Cathepsin K | Ki | = | 8.0 | nM | 8.1 | Inhibitory activity against recombinant human cathepsin K | 14684304 |
| Cathepsin B | Ki | = | 106.0 | nM | 6.97 | Inhibitory activity against recombinant human cathepsin B | 14684304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14684304 | 10.1016/j.bmcl.2003.10.009 | Cathepsin K | 1 |
| 14684304 | 10.1016/j.bmcl.2003.10.009 | Procathepsin L | 1 |
| 14684304 | 10.1016/j.bmcl.2003.10.009 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine