Compound Detail
CHEMBL88340
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C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL88340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVHMTQKFPXCDJQ-XHPANXIASA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
756.9
MW (Da)
0.73
ALogP
9
HBA
5
HBD
178.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Cathepsin E CHEMBL3092 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Pepsin A CHEMBL3295 | Ki | 5.91 | 5.91 | 1240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.7 | nM | 9.15 | Inhibitory activity against monkey renin | 8410973 |
| Cathepsin D | Ki | = | 0.8 | nM | 9.1 | Binding affinity against human cathepsin D | 8410973 |
| Cathepsin E | Ki | = | 21.0 | nM | 7.68 | Binding affinity against human cathepsin E | 8410973 |
| Pepsin A | Ki | = | 1240.0 | nM | 5.91 | Binding affinity against human pepsin | 8410973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410973 | 10.1021/jm00070a004 | Renin | 1 |
| 8410973 | 10.1021/jm00070a004 | Pepsin A | 1 |
| 8410973 | 10.1021/jm00070a004 | Gastricsin | 1 |
| 8410973 | 10.1021/jm00070a004 | Cathepsin D | 1 |
| 8410973 | 10.1021/jm00070a004 | Cathepsin E | 1 |
Data from ChEMBL 36 via Core Engine