Compound Detail
CHEMBL418948
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CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC/N=C(\S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL418948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFJYUSGISGEOOF-QKUYTOGTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
727.0
MW (Da)
1.90
ALogP
8
HBA
7
HBD
181.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin E CHEMBL3092 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Gastricsin CHEMBL2136 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin E | Ki | = | 15.0 | nM | 7.82 | Binding affinity against human cathepsin E | 8410973 |
| Cathepsin D | Ki | = | 45.0 | nM | 7.35 | Binding affinity against human cathepsin D | 8410973 |
| Gastricsin | Ki | = | 110.0 | nM | 6.96 | Binding affinity against human gastricsin | 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