Compound Detail
CHEMBL2171997
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C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)C[C@H](C)N1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
Basic Information
| ChEMBL ID | CHEMBL2171997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUJKXZFQTNTDPN-GMQQQROESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
2.49
ALogP
6
HBA
1
HBD
110.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 6.68 | 6.68 | 211.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.6 | 4.6 | 24900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 211.0 | nM | 6.68 | Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate pre... | 22984809 |
| Cathepsin B | IC50 | = | 24900.0 | nM | 4.6 | Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate pre... | 22984809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984809 | 10.1021/jm301119s | Liver microsomes | 2 |
| 22984809 | 10.1021/jm301119s | Procathepsin L | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin B | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin S | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine