Compound Detail
CHEMBL398553
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N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2cccc(F)c2F)N[C@@H](c2ccccc2)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL398553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJPQZPJJLKMWAU-HKUYNNGSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
3.31
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.73 | 5.73 | 1844.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human cathepsin S | 17590332 |
| Procathepsin L | IC50 | = | 105.0 | nM | 6.98 | Inhibition of human cathepsin L | 17590332 |
| Cathepsin B | IC50 | = | 1844.0 | nM | 5.73 | 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