Compound Detail
CHEMBL452826
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Basic Information
| ChEMBL ID | CHEMBL452826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNNCFAJHGHOEJI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.53
ALogP
7
HBA
1
HBD
96.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL3034 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 181.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 4.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 44.0 | nM | 7.36 | Inhibition of rat recombinant cathepsin K expressed in Sf21 cells by fluorescenc... | 18707091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18707091 | 10.1021/jm800626a | Rattus norvegicus | 5 |
| 18707091 | 10.1021/jm800626a | Cathepsin K | 2 |
| 18707091 | 10.1021/jm800626a | ADMET | 2 |
| 18707091 | 10.1021/jm800626a | Procathepsin L | 1 |
| 18707091 | 10.1021/jm800626a | Cathepsin S | 1 |
| 18707091 | 10.1021/jm800626a | Serum | 1 |
Data from ChEMBL 36 via Core Engine