Compound Detail
CHEMBL251114
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N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL251114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAHPKDQGKQJQGR-ROUUACIJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.4
MW (Da)
3.17
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 6.52 | 6.52 | 305.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.14 | 5.14 | 7280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human cathepsin S | 17590332 |
| Procathepsin L | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human cathepsin L | 17590332 |
| Cathepsin K | IC50 | = | 305.0 | nM | 6.52 | Inhibition of human cathepsin K | 17590332 |
| Cathepsin B | IC50 | = | 7280.0 | nM | 5.14 | Inhibition of human cathepsin B | 17590332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin S | 1 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin K | 1 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin B | 1 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Procathepsin L | 1 |
Data from ChEMBL 36 via Core Engine