Compound Detail
CHEMBL399733
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CC(F)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Basic Information
| ChEMBL ID | CHEMBL399733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWTHIEWNFZTHDQ-ZEQRLZLVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
5.56
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.33 | 6.33 | 472.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.2 | nM | 9.7 | Inhibition of humanized rabbit cathepsin K | 18226527 |
| Cathepsin S | IC50 | = | 17.0 | nM | 7.77 | Inhibition of cathepsin S | 18226527 |
| Cathepsin B | IC50 | = | 100.0 | nM | 7.0 | Inhibition of cathepsin B | 18226527 |
| Procathepsin L | IC50 | = | 472.0 | nM | 6.33 | Inhibition of cathepsin L | 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