Compound Detail
CHEMBL252179
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CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL252179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAJBUTDDFYLLSS-LLOGBAKRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
5.75
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.66 | 6.66 | 217.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.18 | 6.18 | 667.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.46 | 5.46 | 3453.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.6 | nM | 9.22 | Inhibition of humanized rabbit cathepsin K | 18226527 |
| Cathepsin S | IC50 | = | 217.0 | nM | 6.66 | Inhibition of cathepsin S | 18226527 |
| Procathepsin L | IC50 | = | 667.0 | nM | 6.18 | Inhibition of cathepsin L | 18226527 |
| Cathepsin B | IC50 | = | 3453.0 | nM | 5.46 | Inhibition of cathepsin B | 18226527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226527 | 10.1016/j.bmcl.2007.12.047 | Cathepsin K | 1 |
| 18226527 | 10.1016/j.bmcl.2007.12.047 | Cathepsin B | 1 |
| 18226527 | 10.1016/j.bmcl.2007.12.047 | Procathepsin L | 1 |
| 18226527 | 10.1016/j.bmcl.2007.12.047 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine