Compound Detail
CHEMBL31272
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O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Sc1ccccc1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL31272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKVLCOTZWXWKQV-SGIRGMQISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.26
ALogP
5
HBA
3
HBD
96.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Cathepsin B CHEMBL2602 | IC50 | 4.4 | 4.4 | 39700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 15.0 | nM | 7.82 | Inhibition of recombinant human Cathepsin L | 12467634 |
| Cathepsin K | IC50 | = | 72.0 | nM | 7.14 | Inhibition of recombinant human Cathepsin K | 12467634 |
| Cathepsin S | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of recombinant human cathepsin S | 12467634 |
| Cathepsin B | IC50 | = | 39700.0 | nM | 4.4 | 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