Compound Detail
CHEMBL316218
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Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN(CCO)CCO)cs1
Basic Information
| ChEMBL ID | CHEMBL316218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSBBDWMFZSROFA-YDPTYEFTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
811.0
MW (Da)
-0.86
ALogP
13
HBA
8
HBD
248.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 3.61 | nM | 8.44 | In vitro inhibition of monkey renin. | 1635057 |
| Cathepsin D | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Bovine Cathepsin D | 1635057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1635057 | 10.1021/jm00092a006 | Renin | 1 |
| 1635057 | 10.1021/jm00092a006 | Cathepsin D | 1 |
| 1635057 | 10.1021/jm00092a006 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine