Compound Detail
CHEMBL291804
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C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL291804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGAROCSHVSORLM-STVCLKQXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
648.9
MW (Da)
2.27
ALogP
7
HBA
4
HBD
148.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 2.89 | nM | 8.54 | In vitro inhibitory activity against monkey plasma renin | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80557-6 | Renin | 1 |
Data from ChEMBL 36 via Core Engine