Compound Detail
CHEMBL31381
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CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NCC(=O)CNS(=O)(=O)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL31381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJAWLAGZXPEOEW-SFHVURJKSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
1.64
ALogP
7
HBA
3
HBD
147.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.8 | 8.8 | 1.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.1 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.3 | % | Rattus norvegicus |
| T1/2 | 0.45 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 1.6 | nM | 8.8 | Inhibition of Human cathepsin K | 11311061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311061 | 10.1021/jm000481x | Rattus norvegicus | 3 |
| 11311061 | 10.1021/jm000481x | Cathepsin K | 1 |
| 11311061 | 10.1021/jm000481x | ADMET | 1 |
| 11311061 | 10.1021/jm000481x | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine