Compound Detail
CHEMBL454826
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CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(S(=O)(=O)c2ccccn2)CC1=O
Basic Information
| ChEMBL ID | CHEMBL454826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGJOQLKKDYSUQS-OEUPSBDZSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
684.7
MW (Da)
3.61
ALogP
8
HBA
2
HBD
142.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 85.0 | nM | 7.07 | Inhibition of humanized rabbit cathepsin K | 19117756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19117756 | 10.1016/j.bmcl.2008.12.053 | Unchecked | 3 |
| 19117756 | 10.1016/j.bmcl.2008.12.053 | Rattus norvegicus | 2 |
| 19117756 | 10.1016/j.bmcl.2008.12.053 | Cathepsin K | 1 |
| 19117756 | 10.1016/j.bmcl.2008.12.053 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine