Compound Detail
CHEMBL249275
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CSCC[C@H](NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL249275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSZHQLCDKGFFFD-DTXPUJKBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
663.8
MW (Da)
5.92
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 87.0 | nM | 7.06 | Inhibition of humanized rabbit cathepsin K | 17544269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17544269 | 10.1016/j.bmcl.2007.05.024 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine