Compound Detail
CHEMBL323839
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COc1ccc(C[C@H](NC(=O)C(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 | CHEMBL323839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGXKCYZOKRDKII-VFFRCKCKSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
642.8
MW (Da)
2.13
ALogP
8
HBA
7
HBD
191.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 0.5 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | Ki | = | 14.0 | nM | 7.85 | Binding affinity against aspartic protease renin. | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | ADMET | 1 |
| 10669559 | 10.1021/jm990412m | Renin | 1 |
Data from ChEMBL 36 via Core Engine