Compound Detail
CHEMBL395698
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Basic Information
| ChEMBL ID | CHEMBL395698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKMXKYIDIHEDMF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
3.97
ALogP
5
HBA
1
HBD
70.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Cathepsin K CHEMBL3349 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11689.76 | ng.hr.mL-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.4 | nM | 9.4 | Inhibition of humaized rabbit cathepsin K | 17408953 |
| Cathepsin K | IC50 | = | 0.4 | nM | 9.4 | Inhibition of rabbit cathepsin K | 17408953 |
| Oryctolagus cuniculus | IC50 | = | 41.0 | nM | 7.39 | Inhibition of bone resorption in New Zealand white hare by crosslaps ELISA assay | 17408953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17408953 | 10.1016/j.bmcl.2007.03.028 | Unchecked | 4 |
| 17408953 | 10.1016/j.bmcl.2007.03.028 | Rattus norvegicus | 3 |
| 17408953 | 10.1016/j.bmcl.2007.03.028 | Cathepsin K | 2 |
| 17408953 | 10.1016/j.bmcl.2007.03.028 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine