Compound Detail
CHEMBL492655
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CS(=O)(=O)c1ccc(-c2c[nH]nc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL492655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUIUCPDRGPTQJY-HZPDHXFCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.17
ALogP
5
HBA
2
HBD
115.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Cathepsin K CHEMBL3349 | IC50 | 7.73 | 7.73 | 18.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.8 | nM | 8.74 | Inhibition of humanized rabbit cathepsin K Tyr61Asp and Val157Leu mutant | 18811135 |
| Cathepsin K | IC50 | = | 18.6 | nM | 7.73 | Inhibition of rabbit cathepsin K | 18811135 |
| NON-PROTEIN TARGET | IC50 | = | 120.0 | nM | 6.92 | Inhibition of bone resorption in rabbit bone | 18811135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18811135 | 10.1021/jm800610j | Unchecked | 5 |
| 18811135 | 10.1021/jm800610j | Cathepsin K | 1 |
| 18811135 | 10.1021/jm800610j | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine