Compound Detail
CHEMBL31363
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CC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL31363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGKJNJDNQCLECA-MZKRTTBSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
2.14
ALogP
5
HBA
3
HBD
105.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Cathepsin B CHEMBL2602 | IC50 | 5.19 | 5.19 | 6460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 91.0 | nM | 7.04 | Inhibition of recombinant human Cathepsin L | 12467634 |
| Cathepsin K | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of recombinant human Cathepsin K | 12467634 |
| Cathepsin B | IC50 | = | 6460.0 | nM | 5.19 | Inhibition of recombinant rat Cathepsin B | 12467634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Cathepsin B | 1 |
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Procathepsin L | 1 |
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Cathepsin K | 1 |
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Cathepsin S | 1 |
| 12467634 | 10.1016/s0960-894x(02)00831-4 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine