Compound Detail
CHEMBL436636
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C[S+]([O-])C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
Basic Information
| ChEMBL ID | CHEMBL436636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKOXXQWORKCMDZ-GXXHEZNASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.3
MW (Da)
2.56
ALogP
4
HBA
2
HBD
88.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 6.19 | 6.19 | 639.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.66 | 5.66 | 2173.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.09 | 5.09 | 8029.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 639.0 | nM | 6.19 | Inhibition of human cathepsin K | 17590332 |
| Cathepsin S | IC50 | = | 2173.0 | nM | 5.66 | Inhibition of human cathepsin S | 17590332 |
| Cathepsin B | IC50 | = | 8029.0 | nM | 5.09 | 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