Compound Detail
CHEMBL342463
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COC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL342463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXZIWFHPXKJKGS-ZWXJPIIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
4.87
ALogP
6
HBA
2
HBD
117.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 47.0 | nM | 7.33 | Inhibitory activity against recombinant human cathepsin B (cat B) expressed in b... | 11741472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11741472 | 10.1021/jm010206q | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine