Compound Detail
CHEMBL450061
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Basic Information
| ChEMBL ID | CHEMBL450061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LADNPCFYVROVIW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
6
PK Parameters
17
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
0.83
ALogP
7
HBA
2
HBD
100.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.75 | 7.75 | 18.0 | 2 |
| Cathepsin S CHEMBL2954 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 70.0 | % | Rattus norvegicus |
| T1/2 | 5.1 | hr | Rattus norvegicus |
| T1/2 | 45.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 18.0 | nM | 7.75 | Inhibition of cathepsin K | 19231183 |
| Cathepsin K | IC50 | = | 18.0 | nM | 7.75 | Inhibition of cathepsin K | 20218623 |
| Cathepsin S | IC50 | = | 560.0 | nM | 6.25 | Inhibition of cathepsin S | 19231183 |
| Procathepsin L | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of cathepsin L | 19231183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Rattus norvegicus | 4 |
| 20218623 | 10.1021/jm9018756 | Unchecked | 3 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | ADMET | 2 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | No relevant target | 2 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Cytochrome P450 2C19 | 1 |
| 20218623 | 10.1021/jm9018756 | Cathepsin K | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Hepatocyte | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Cytochrome P450 3A4 | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Cytochrome P450 2D6 | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Cathepsin K | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Cytochrome P450 2C9 | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Cytochrome P450 1A2 | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Cathepsin B | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Procathepsin L | 1 |
| 19231183 | 10.1016/j.bmcl.2009.01.110 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine