Compound Detail
CHEMBL201782
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Basic Information
| ChEMBL ID | CHEMBL201782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AINATGOAAJKINN-VQTJNVASSA-N |
5
Targets
6
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
5.23
ALogP
3
HBA
1
HBD
52.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Cathepsin K CHEMBL3349 | IC50 | 9.49 | 9.49 | 0.3 | 2 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 17.0 | mL.min-1.kg-1 | Saimiri sciureus |
| F | 39.0 | % | Rattus norvegicus |
| F | 55.0 | % | Canis lupus familiaris |
| F | 78.0 | % | Saimiri sciureus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 15.0 | hr | Canis lupus familiaris |
| T1/2 | 8.8 | hr | Saimiri sciureus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.28 | nM | 9.55 | Inhibitory activity against humanized rabbit Cathepsin K | 16451072 |
| Unchecked | IC50 | = | 0.28 | nM | 9.55 | Inhibition of humanized rabbit cathepsin K Tyr61Asp and Val157Leu mutant | 18811135 |
| Cathepsin K | IC50 | = | 0.32 | nM | 9.49 | Inhibitory activity against rabbit Cathepsin K | 16451072 |
| Cathepsin K | IC50 | = | 0.32 | nM | 9.49 | Inhibition of rabbit cathepsin K | 18811135 |
| Oryctolagus cuniculus | IC50 | = | 16.0 | nM | 7.8 | Effect on degradation of collagen in bovine bone by rabbit osteoclast | 16451072 |
| NON-PROTEIN TARGET | IC50 | = | 16.0 | nM | 7.8 | Inhibition of bone resorption in rabbit bone | 18811135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18811135 | 10.1021/jm800610j | Unchecked | 5 |
| 16451072 | 10.1021/jm051059p | Rattus norvegicus | 3 |
| 16451072 | 10.1021/jm051059p | Canis familiaris | 3 |
| 16451072 | 10.1021/jm051059p | Squirrel monkey | 3 |
| 18811135 | 10.1021/jm800610j | Plasma | 3 |
| 16451072 | 10.1021/jm051059p | Cathepsin K | 2 |
| 16451072 | 10.1021/jm051059p | Cathepsin (L and K) | 1 |
| 16451072 | 10.1021/jm051059p | Cathepsin (B and K) | 1 |
| 16451072 | 10.1021/jm051059p | Cathepsin (S and K) | 1 |
| 16451072 | 10.1021/jm051059p | Oryctolagus cuniculus | 1 |
| 18811135 | 10.1021/jm800610j | Cathepsin K | 1 |
| 18811135 | 10.1021/jm800610j | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine