Compound Detail
CHEMBL289898
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COc1cccc(C(=O)OCc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL289898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASQMFMQEQUQENN-IHLOFXLRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
5.87
ALogP
5
HBA
1
HBD
56.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 87.0 | nM | 7.06 | In vitro inhibitory activity against purified recombinant human renin | 10360744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10360744 | 10.1016/s0960-894x(99)00195-x | Renin | 1 |
Data from ChEMBL 36 via Core Engine