Compound Detail
CHEMBL445898
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Basic Information
| ChEMBL ID | CHEMBL445898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGCYAEOQGQEQOT-ZDUSSCGKSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
2.22
ALogP
7
HBA
2
HBD
123.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.0 | mL.min-1.kg-1 | - |
| F | 16.0 | % | Rattus norvegicus |
| T1/2 | 0.35 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory concentration against recombinant human cathepsin K | 15109647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15109647 | 10.1016/j.bmcl.2004.02.085 | ADMET | 3 |
| 15109647 | 10.1016/j.bmcl.2004.02.085 | Rattus norvegicus | 2 |
| 15109647 | 10.1016/j.bmcl.2004.02.085 | Cathepsin K | 1 |
| 15109647 | 10.1016/j.bmcl.2004.02.085 | Canis familiaris | 1 |
| 15109647 | 10.1016/j.bmcl.2004.02.085 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine