Compound Detail
CHEMBL5596423
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C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(S(=O)(=O)c2cc(C(F)(F)F)nn2C)C1
Basic Information
| ChEMBL ID | CHEMBL5596423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POPPWQGOJOOYHG-UWVGGRQHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
405.4
MW (Da)
1.01
ALogP
6
HBA
1
HBD
108.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 1995.26 | nM | 5.7 | Binding affinity to human Cathepsin K assessed as inhibition constant | 39002936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39002936 | 10.1016/j.bmcl.2024.129887 | Cathepsin B | 1 |
| 39002936 | 10.1016/j.bmcl.2024.129887 | Cathepsin K | 1 |
| 39002936 | 10.1016/j.bmcl.2024.129887 | Procathepsin L | 1 |
| 39002936 | 10.1016/j.bmcl.2024.129887 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine