Compound Detail
CHEMBL195301
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CCCC[C@H](NC(=O)OC1C[C@H](C)C[C@@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL195301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXHXXGCJLDYHEB-IKVWTGGYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
4.54
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 190.0 | nM | 6.72 | Inhibitory concentration against human cathepsin K | 15837295 |
| Cathepsin S | IC50 | = | 290.0 | nM | 6.54 | Inhibitory concentration against human cathepsin S by fluorescence assay using 1... | 15837295 |
| Cathepsin L2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory concentration against human cathepsin V by fluorescence assay using 2... | 15837295 |
| Procathepsin L | IC50 | = | 6800.0 | nM | 5.17 | Inhibitory concentration against human cathepsin L by fluorescence assay using 5... | 15837295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837295 | 10.1016/j.bmcl.2005.03.023 | Cathepsin K | 1 |
| 15837295 | 10.1016/j.bmcl.2005.03.023 | Cathepsin B | 1 |
| 15837295 | 10.1016/j.bmcl.2005.03.023 | Pro-cathepsin H | 1 |
| 15837295 | 10.1016/j.bmcl.2005.03.023 | Procathepsin L | 1 |
| 15837295 | 10.1016/j.bmcl.2005.03.023 | Cathepsin S | 1 |
| 15837295 | 10.1016/j.bmcl.2005.03.023 | Cathepsin L2 | 1 |
Data from ChEMBL 36 via Core Engine