Compound Detail
CHEMBL202723
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CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2cccnc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL202723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONBHKIJPHBOPAS-RZFNWQHOSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
3.19
ALogP
7
HBA
2
HBD
134.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 45.0 | % | Rattus norvegicus |
| T1/2 | 1.567 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant human cathepsin K by fluorescence assay | 16376075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Rattus norvegicus | 4 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Cathepsin K | 1 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | Unchecked | 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 | MDCK | 1 |
| 16376075 | 10.1016/j.bmcl.2005.11.101 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine