Compound Detail
CHEMBL603899
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CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
Basic Information
| ChEMBL ID | CHEMBL603899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTEORGORWDMMRK-HBMCJLEFSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
5.52
ALogP
4
HBA
3
HBD
85.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 122.0 | % | Rattus norvegicus |
| F | 70.0 | % | Oryctolagus cuniculus |
| F | 64.0 | % | Macaca mulatta |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| T1/2 | 14.0 | hr | Oryctolagus cuniculus |
| T1/2 | 11.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.4 | nM | 9.4 | Inhibition of humanized rabbit cathepsin K | 20061146 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Decrease in bone resorption assessed as corrected bone resorption measured as ra... | 20061146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Unchecked | 5 |
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Rattus norvegicus | 2 |
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Oryctolagus cuniculus | 2 |
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Rhesus monkey | 2 |
| 20061146 | 10.1016/j.bmcl.2009.12.083 | ADMET | 2 |
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Cathepsin K | 1 |
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine