Compound Detail
CHEMBL399359
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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)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL399359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGDUTGKQCZHTOQ-QKDODKLFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
4.58
ALogP
5
HBA
3
HBD
118.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 4.77 | 4.77 | 17043.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 4.18 | 4.18 | 66656.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 10.0 | nM | 8.0 | Inhibition of humanized rabbit cathepsin K | 17544269 |
| Procathepsin L | IC50 | = | 17043.0 | nM | 4.77 | Inhibition of human cathepsin L | 17544269 |
| Cathepsin S | IC50 | = | 66656.0 | nM | 4.18 | Inhibition of human cathepsin S | 17544269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17544269 | 10.1016/j.bmcl.2007.05.024 | Cathepsin K | 1 |
| 17544269 | 10.1016/j.bmcl.2007.05.024 | Cathepsin B | 1 |
| 17544269 | 10.1016/j.bmcl.2007.05.024 | Procathepsin L | 1 |
| 17544269 | 10.1016/j.bmcl.2007.05.024 | Cathepsin S | 1 |
| 17544269 | 10.1016/j.bmcl.2007.05.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine