Compound Detail
CHEMBL422209
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CC(C)CC(=O)N[C@@H](Cc1ccccc1)C[S+]([O-])[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL422209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQYMPVMWMLOQIE-CFENWSBOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
890.2
MW (Da)
4.50
ALogP
8
HBA
7
HBD
209.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against human renin | 2405159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2405159 | 10.1021/jm00164a058 | Renin | 1 |
Data from ChEMBL 36 via Core Engine