Compound Detail
CHEMBL481743
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CC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL481743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQJKOFKOHOLQKZ-WKJLPXBYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
585.6
MW (Da)
3.37
ALogP
6
HBA
2
HBD
112.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 67.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 4.2 | nM | 8.38 | 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 |
Data from ChEMBL 36 via Core Engine