Compound Detail
CHEMBL523836
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Cn1cc(-c2ccc(S(C)(=O)=O)cc2)c([C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL523836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPPYGIZTMGWBEL-IAGOWNOFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.18
ALogP
6
HBA
1
HBD
104.8
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 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| Cathepsin K CHEMBL3349 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.81 | nM | 9.09 | Inhibition of humanized rabbit cathepsin K Tyr61Asp and Val157Leu mutant | 18811135 |
| Cathepsin K | IC50 | = | 4.5 | nM | 8.35 | Inhibition of rabbit cathepsin K | 18811135 |
| NON-PROTEIN TARGET | IC50 | = | 35.0 | nM | 7.46 | 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