Compound Detail
CHEMBL300337
ENALKIREN 🧪 Phase II
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🧪 Phase II
COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL300337 |
| Name | ENALKIREN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | KQXVERRYBYGQJZ-WRPDIKACSA-N |
1
Targets
5
Activities
1
Assay Types
1
PK Parameters
11
Publications
5
Known Names
Molecular Properties
656.9
MW (Da)
2.52
ALogP
8
HBA
7
HBD
191.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 5 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.12 | 8.516 | 0.8 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.7 | % | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.75 | nM | 9.12 | Inhibition of monkey plasma renin | 2066966 |
| Renin | IC50 | = | 0.76 | nM | 9.12 | In vitro inhibition of monkey renin. | 1635057 |
| Renin | IC50 | = | 2.3 | nM | 8.64 | Inhibitory activity against renin in monkey plasma at pH 7.7 | 1588555 |
| Renin | IC50 | = | 14.0 | nM | 7.85 | Inhibitory activity against human plasma renin at pH 7.4 | 2194033 |
| Renin | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human plasma renin at pH 7.4 | 8474101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8474101 | 10.1021/jm00056a005 | Rattus norvegicus | 4 |
| 1588555 | 10.1021/jm00088a007 | Renin | 1 |
| 1588555 | 10.1021/jm00088a007 | ADMET | 1 |
| 2066966 | 10.1021/jm00111a002 | Renin | 1 |
| 2066966 | 10.1021/jm00111a002 | Cathepsin D | 1 |
| 2066966 | 10.1021/jm00111a002 | Monkey | 1 |
| 2194033 | 10.1021/jm00169a024 | Renin | 1 |
| 1635057 | 10.1021/jm00092a006 | Renin | 1 |
| 1635057 | 10.1021/jm00092a006 | Cathepsin D | 1 |
| 1635057 | 10.1021/jm00092a006 | Pepsin A | 1 |
| 8474101 | 10.1021/jm00056a005 | Renin | 1 |
Data from ChEMBL 36 via Core Engine