Compound Detail
CHEMBL195963
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CCCC[C@H](NC(=O)O[C@H]1CCCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL195963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDWKGFZATWAOLK-LEOXJPRUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
4.80
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 32.0 | nM | 7.5 | Inhibitory concentration against human cathepsin K | 15837295 |
| Cathepsin S | IC50 | = | 79.0 | nM | 7.1 | Inhibitory concentration against human cathepsin S by fluorescence assay using 1... | 15837295 |
| Cathepsin L2 | IC50 | = | 340.0 | nM | 6.47 | Inhibitory concentration against human cathepsin V by fluorescence assay using 2... | 15837295 |
| Procathepsin L | IC50 | = | 660.0 | nM | 6.18 | 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