Compound Detail
CHEMBL8477
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C=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 | CHEMBL8477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPQDRLPJUKSWIJ-GDZMZIAQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
668.9
MW (Da)
2.35
ALogP
8
HBA
5
HBD
157.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 7.71 | 7.71 | 19.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.17 | nM | 9.77 | Inhibitory activity against monkey renin in vitro. | 1552498 |
| Cathepsin D | IC50 | = | 19.4 | nM | 7.71 | Inhibitory activity against bovine cathepsin D | 1552498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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