Compound Detail
CHEMBL211737
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL211737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJXUTJHNAOJFQL-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
2
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 8.46
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Osteoclast CHEMBL612548 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.02 | 5.02 | 9500.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 114.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 1.767 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 3.5 | nM | 8.46 | Inhibition of human cathepsin K | 16750630 |
| Osteoclast | IC50 | = | 12.0 | nM | 7.92 | Effect on degradation of bovine bone by rabbit osteoclast | 16750630 |
| Procathepsin L | Ki | = | 2500.0 | nM | 5.6 | Inhibition of human cathepsin L | 16750630 |
| Cathepsin S | Ki | = | 9500.0 | nM | 5.02 | Inhibition of human cathepsin S | 16750630 |
| Cathepsin B | Ki | = | 12000.0 | nM | 4.92 | Inhibition of human cathepsin B | 16750630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750630 | 10.1016/j.bmcl.2006.05.061 | Rattus norvegicus | 3 |
| 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