Compound Detail
CHEMBL201914
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Basic Information
| ChEMBL ID | CHEMBL201914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AINATGOAAJKINN-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
6
PK Parameters
9
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 8 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.52 | 9.3867 | 0.3 | 3 |
| Cathepsin K CHEMBL3349 | IC50 | 9.52 | 9.3733 | 0.3 | 3 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 7.8 | 7.61 | 16.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7409.07 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 53.0 | % | Rattus norvegicus |
| F | 39.0 | % | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.3 | nM | 9.52 | Inhibition of humaized rabbit cathepsin K | 17408953 |
| Cathepsin K | IC50 | = | 0.3 | nM | 9.52 | Inhibition of rabbit cathepsin K | 17408953 |
| Cathepsin K | IC50 | = | 0.46 | nM | 9.34 | Inhibitory activity against humanized rabbit Cathepsin K | 16451072 |
| Cathepsin K | IC50 | = | 0.5 | nM | 9.3 | Inhibitory activity against rabbit Cathepsin K | 16451072 |
| Cathepsin K | IC50 | = | 0.5 | nM | 9.3 | Inhibition of humaized rabbit cathepsin K | 17408953 |
| Cathepsin K | IC50 | = | 0.5 | nM | 9.3 | Inhibition of rabbit cathepsin K | 17408953 |
| Oryctolagus cuniculus | IC50 | = | 16.0 | nM | 7.8 | Inhibition of bone resorption in New Zealand white hare by crosslaps ELISA assay | 17408953 |
| Oryctolagus cuniculus | IC50 | = | 38.0 | nM | 7.42 | Inhibition of bone resorption in New Zealand white hare by crosslaps ELISA assay | 17408953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17408953 | 10.1016/j.bmcl.2007.03.028 | Unchecked | 8 |
| 17408953 | 10.1016/j.bmcl.2007.03.028 | Cathepsin K | 4 |
| 16451072 | 10.1021/jm051059p | Rattus norvegicus | 3 |
| 17408953 | 10.1016/j.bmcl.2007.03.028 | Rattus norvegicus | 3 |
| 16451072 | 10.1021/jm051059p | Cathepsin K | 2 |
| 17408953 | 10.1016/j.bmcl.2007.03.028 | Oryctolagus cuniculus | 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 |
Data from ChEMBL 36 via Core Engine