Compound Detail
CHEMBL212907
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Basic Information
| ChEMBL ID | CHEMBL212907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXTNJKCSQHCZQO-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.66
ALogP
6
HBA
2
HBD
81.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.1
IC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Osteoclast CHEMBL612548 | IC50 | 6.46 | 6.46 | 349.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4420.58 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1100000.0 | nM | Rattus norvegicus |
| F | 85.0 | % | Rattus norvegicus |
| MRT | 2.933 | hr | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
| Tmax | 3.333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 0.8 | nM | 9.1 | Inhibition of human cathepsin K | 16750630 |
| Procathepsin L | Ki | = | 190.0 | nM | 6.72 | Inhibition of human cathepsin L | 16750630 |
| Osteoclast | IC50 | = | 349.0 | nM | 6.46 | Effect on degradation of bovine bone by rabbit osteoclast | 16750630 |
| Cathepsin S | Ki | = | 5600.0 | nM | 5.25 | Inhibition of human cathepsin S | 16750630 |
| Cathepsin B | Ki | = | 18000.0 | nM | 4.75 | Inhibition of human cathepsin B | 16750630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Rattus norvegicus | 8 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin (S and K) | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin (B and K) | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin (L and K) | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Osteoclast | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin S | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin B | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Procathepsin L | 1 |
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine