Compound Detail
CHEMBL1818052
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COCCCC[C@@](O)(c1ccccc1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
Basic Information
| ChEMBL ID | CHEMBL1818052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXBJYKLMRBZDEK-MMMNJCRCSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
4.00
ALogP
5
HBA
3
HBD
96.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.117 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-L... | 21741239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21741239 | 10.1016/j.bmcl.2011.06.043 | Renin | 2 |
| 21741239 | 10.1016/j.bmcl.2011.06.043 | Liver microsomes | 1 |
| 21741239 | 10.1016/j.bmcl.2011.06.043 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine