Compound Detail
CHEMBL316176
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CC[C@@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL316176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTYAXNZNPVQRQT-JCXJWVNZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
709.9
MW (Da)
0.97
ALogP
10
HBA
6
HBD
205.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.86 | 7.86 | 13.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 13.7 | nM | 7.86 | In vitro inhibition of monkey renin. | 1635057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1635057 | 10.1021/jm00092a006 | Renin | 1 |
| 1635057 | 10.1021/jm00092a006 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine