Compound Detail
CHEMBL2164669
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N#CC(NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2164669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTBBBYLRJBRVPZ-YOQGVNIDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.66
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.59 | 6.59 | 258.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated ... | 22742641 |
| Cathepsin S | IC50 | = | 258.0 | nM | 6.59 | Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated ... | 22742641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742641 | 10.1021/jm3007257 | Cathepsin S | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine