Compound Detail
CHEMBL495113
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CS(=O)(=O)c1ccc(-c2cn(CC(F)(F)F)nc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NC2(C#N)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL495113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQPUDYNBZIXFER-IAGOWNOFSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
4.21
ALogP
6
HBA
1
HBD
104.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.16 | 9.16 | 0.7 | 1 |
| Cathepsin K CHEMBL3349 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 25.0 | % | Rattus norvegicus |
| F | 31.0 | % | Canis lupus familiaris |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| T1/2 | 7.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.69 | nM | 9.16 | Inhibition of humanized rabbit cathepsin K Tyr61Asp and Val157Leu mutant | 18811135 |
| Cathepsin K | IC50 | = | 9.3 | nM | 8.03 | Inhibition of rabbit cathepsin K | 18811135 |
| NON-PROTEIN TARGET | IC50 | = | 51.0 | nM | 7.29 | Inhibition of bone resorption in rabbit bone | 18811135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18811135 | 10.1021/jm800610j | Unchecked | 10 |
| 18811135 | 10.1021/jm800610j | Rattus norvegicus | 4 |
| 18811135 | 10.1021/jm800610j | Canis familiaris | 4 |
| 18811135 | 10.1021/jm800610j | Cathepsin K | 1 |
| 18811135 | 10.1021/jm800610j | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine