Compound Detail
CHEMBL187864
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CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1nccs1
Basic Information
| ChEMBL ID | CHEMBL187864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCTBHWIGQYRUBZ-PZJWPPBQSA-N |
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
5.93
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.24 | 6.74 | 5.8 | 2 |
| Cathepsin S CHEMBL2954 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 43.0 | % | Rattus norvegicus |
| T1/2 | 4.667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 5.754 | nM | 8.24 | Inhibition of human cathepsin K | 19962796 |
| Cathepsin K | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence... | 15982880 |
| Cathepsin S | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluoresc... | 15982880 |
| Cathepsin L2 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluo... | 15982880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15982880 | 10.1016/j.bmcl.2005.05.062 | ADMET | 5 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Cathepsin K | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Cathepsin B | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Procathepsin L | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Cathepsin S | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Cathepsin L2 | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | No relevant target | 1 |
| 19962796 | 10.1016/j.ejmech.2009.11.010 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine