Compound Detail
CHEMBL387191
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Basic Information
| ChEMBL ID | CHEMBL387191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORQKIPRFYXHIBY-RXVVDRJESA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.6
MW (Da)
4.82
ALogP
6
HBA
1
HBD
83.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Ki 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.0 | 7.56 | 10.0 | 2 |
| Cathepsin S CHEMBL2954 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Cathepsin K CHEMBL268 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 10.0 | nM | 8.0 | Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for ... | 23084902 |
| Cathepsin S | Ki | = | 18.0 | nM | 7.75 | Inhibition of cathepsin S | 17034136 |
| Cathepsin S | IC50 | = | 76.0 | nM | 7.12 | Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells a... | 23084902 |
| Cathepsin K | Ki | = | 1700.0 | nM | 5.77 | Inhibition of cathepsin K | 17034136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034136 | 10.1021/jm060701s | Cathepsin B | 2 |
| 17034136 | 10.1021/jm060701s | Procathepsin L | 2 |
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Cathepsin S | 2 |
| 17034136 | 10.1021/jm060701s | Cathepsin K | 1 |
| 17034136 | 10.1021/jm060701s | Cathepsin S | 1 |
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Procathepsin L | 1 |
| 23084902 | 10.1016/j.bmcl.2012.09.054 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine