Compound Detail
CHEMBL3314608
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CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3314608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INJPRCNVIPVODC-HEBMBFTFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
691.9
MW (Da)
1.03
ALogP
8
HBA
8
HBD
223.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Cathepsin B CHEMBL2323 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of porcine gastric mucosa pepsin using MOCAc-Ala-Pro-Ala-Lys-Phe-Phe-... | 24960234 |
| Cathepsin B | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 3... | 24960234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24960234 | 10.1021/np500337m | Unchecked | 1 |
| 24960234 | 10.1021/np500337m | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine