Compound Detail
CHEMBL336415
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CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL336415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOLBXQXGWYNABH-OUSZHMKWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.16
ALogP
5
HBA
3
HBD
112.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human cathepsin L. | 9784105 |
| Cathepsin B | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human cathepsin B | 9784105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9784105 | 10.1021/jm9803065 | Procathepsin L | 1 |
| 9784105 | 10.1021/jm9803065 | Cathepsin B | 1 |
| 9784105 | 10.1021/jm9803065 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine