Compound Detail
CHEMBL266334
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CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL266334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJPRBAWNGKPDKH-YYSMLTSASA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
656.9
MW (Da)
2.18
ALogP
8
HBA
5
HBD
157.3
PSA (Ų)
0.16
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 10.0 | 9.945 | 0.1 | 2 |
| Unchecked CHEMBL612545 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Saccharopepsin CHEMBL4451 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.1 | nM | 10.0 | Inhibitory concentration against renin monkey plasma | 8254610 |
| Renin | IC50 | = | 0.13 | nM | 9.89 | Inhibitory activity against monkey renin in vitro. | 1552498 |
| Unchecked | Ki | = | 6.5 | nM | 8.19 | Binding affinity of compound against endothiapepsin | 8254610 |
| Cathepsin D | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity against bovine cathepsin D | 1552498 |
| Saccharopepsin | Ki | = | 14000.0 | nM | 4.85 | Binding affinity against saccharopepsin | 12036355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1552498 | 10.1021/jm00084a008 | Monkey | 3 |
| 8254610 | 10.1021/jm00076a008 | Renin | 1 |
| 8254610 | 10.1021/jm00076a008 | Unchecked | 1 |
| 12036355 | 10.1021/jm0200299 | Saccharopepsin | 1 |
| 1552498 | 10.1021/jm00084a008 | Renin | 1 |
| 1552498 | 10.1021/jm00084a008 | Cathepsin D | 1 |
| 1552498 | 10.1021/jm00084a008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine