Compound Detail
CHEMBL205173
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Basic Information
| ChEMBL ID | CHEMBL205173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOTRMFMPZMRMGH-VLURKWGBSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.10
ALogP
5
HBA
2
HBD
92.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.9 | % | Rattus norvegicus |
| T1/2 | 0.3667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 35.0 | nM | 7.46 | Inhibition of recombinant human cathepsin K in a fluorescence assay | 16290936 |
| Procathepsin L | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of recombinant human cathepsin L in a fluorescence assay | 16290936 |
| Cathepsin B | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of recombinant human cathepsin B in a fluorescence assay | 16290936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16290936 | 10.1016/j.bmcl.2005.10.108 | Rattus norvegicus | 4 |
| 16290936 | 10.1016/j.bmcl.2005.10.108 | Cathepsin K | 1 |
| 16290936 | 10.1016/j.bmcl.2005.10.108 | Cathepsin B | 1 |
| 16290936 | 10.1016/j.bmcl.2005.10.108 | Pro-cathepsin H | 1 |
| 16290936 | 10.1016/j.bmcl.2005.10.108 | Procathepsin L | 1 |
| 16290936 | 10.1016/j.bmcl.2005.10.108 | MDCK | 1 |
| 16290936 | 10.1016/j.bmcl.2005.10.108 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine