Compound Detail
CHEMBL523352
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CS(=O)(=O)c1ccc(-c2cn(CC(F)(F)F)nc2[C@@H]2CCC(Cl)(Cl)C[C@H]2C(=O)NC2(C#N)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL523352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSHIORGRZXPVSN-IAGOWNOFSA-N |
4
Targets
6
Activities
1
Assay Types
12
PK Parameters
15
Publications
0
Known Names
Molecular Properties
563.4
MW (Da)
4.75
ALogP
6
HBA
1
HBD
104.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.21 | 8.975 | 0.6 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.7 | 8.0 | 2.0 | 2 |
| Cathepsin K CHEMBL3349 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2366.41 | ng.hr.mL-1 | Macaca mulatta |
| CL | 7.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.0 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 400.0 | nM | Macaca mulatta |
| F | 105.0 | % | Rattus norvegicus |
| F | 60.0 | % | Canis lupus familiaris |
| F | 104.0 | % | Macaca mulatta |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| T1/2 | 34.0 | hr | Canis lupus familiaris |
| T1/2 | 13.0 | hr | Macaca mulatta |
| Tmax | 4.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.62 | nM | 9.21 | Inhibition of humanized rabbit cathepsin K Tyr61Asp and Val157Leu mutant | 18811135 |
| Cathepsin K | IC50 | = | 0.62 | nM | 9.21 | Inhibition of humanized rabbit cathepsin K | 20218623 |
| Cathepsin K | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human Cathepsin K | 35944849 |
| NON-PROTEIN TARGET | IC50 | = | 2.0 | nM | 8.7 | Inhibition of bone resorption in rhesus monkey bone | 18811135 |
| Cathepsin K | IC50 | = | 6.1 | nM | 8.21 | Inhibition of rabbit cathepsin K | 18811135 |
| NON-PROTEIN TARGET | IC50 | = | 50.0 | nM | 7.3 | Inhibition of bone resorption in rabbit bone | 18811135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18811135 | 10.1021/jm800610j | Unchecked | 11 |
| 18811135 | 10.1021/jm800610j | Rhesus monkey | 11 |
| 18811135 | 10.1021/jm800610j | Rattus norvegicus | 6 |
| 20218623 | 10.1021/jm9018756 | Unchecked | 6 |
| 18811135 | 10.1021/jm800610j | Canis familiaris | 4 |
| 18811135 | 10.1021/jm800610j | ADMET | 3 |
| 18811135 | 10.1021/jm800610j | NON-PROTEIN TARGET | 2 |
| 18811135 | 10.1021/jm800610j | Cathepsin K | 1 |
| 20218623 | 10.1021/jm9018756 | Cathepsin K | 1 |
| 35944849 | 10.1016/j.bmcl.2022.128927 | Cathepsin K | 1 |
| 35944849 | 10.1016/j.bmcl.2022.128927 | Cathepsin (L and K) | 1 |
| 35944849 | 10.1016/j.bmcl.2022.128927 | Cathepsin (B and K) | 1 |
| 35944849 | 10.1016/j.bmcl.2022.128927 | Cathepsin (S and K) | 1 |
| 35944849 | 10.1016/j.bmcl.2022.128927 | Unchecked | 1 |
| 35944849 | 10.1016/j.bmcl.2022.128927 | Cathepsin (V and K) | 1 |
Data from ChEMBL 36 via Core Engine