Compound Detail
CHEMBL113706
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O=C(N[C@@H](Cc1cccs1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL113706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAGNDONYTVCOFN-FCEWJHQRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
0.67
ALogP
7
HBA
2
HBD
121.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Procathepsin L CHEMBL2305 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 1.8 | nM | 8.74 | Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease | 12419374 |
| Procathepsin L | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin L cysteine protease | 12419374 |
| Cathepsin S | IC50 | = | 4.6 | nM | 8.34 | In vitro Inhibitory activity against Cathepsin S cysteine protease by using Cbz-... | 12419374 |
| Cathepsin B | IC50 | = | 430.0 | nM | 6.37 | Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease | 12419374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12419374 | 10.1016/s0960-894x(02)00766-7 | Cathepsin B | 1 |
| 12419374 | 10.1016/s0960-894x(02)00766-7 | Procathepsin L | 1 |
| 12419374 | 10.1016/s0960-894x(02)00766-7 | Cathepsin K | 1 |
| 12419374 | 10.1016/s0960-894x(02)00766-7 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine