Compound Detail
CHEMBL196896
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CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL196896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYVXUIONWPXUDB-UWWQBHOKSA-N |
4
Targets
5
Activities
1
Assay Types
5
PK Parameters
16
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
2.67
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Cathepsin S CHEMBL2954 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 460.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.1833 | hr | Rattus norvegicus |
| T1/2 | 0.1833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 3.0 | nM | 8.52 | Inhibitory concentration against human cathepsin K | 15837295 |
| Cathepsin K | IC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant human cathepsin K by fluorescence assay | 16376075 |
| Cathepsin S | IC50 | = | 13.0 | nM | 7.89 | Inhibitory concentration against human cathepsin S by fluorescence assay using 1... | 15837295 |
| Cathepsin L2 | IC50 | = | 79.0 | nM | 7.1 | Inhibitory concentration against human cathepsin V by fluorescence assay using 2... | 15837295 |
| Procathepsin L | IC50 | = | 410.0 | nM | 6.39 | 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 | ADMET | 5 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Rattus norvegicus | 4 |
| 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 |
| 15837295 | 10.1016/j.bmcl.2005.03.023 | No relevant target | 1 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Cathepsin K | 1 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Cathepsin (B and K) | 1 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Cathepsin (H and K) | 1 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Cathepsin (L and K) | 1 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Cathepsin (S and K) | 1 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Cathepsin (V and K) | 1 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine