Compound Detail
CHEMBL431502
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c1ccc(-c2noc(COc3ccc([C@H]4CCNC[C@@H]4OCc4ccc5ccccc5c4)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL431502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEZGSINKBODXCV-WDYNHAJCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
6.13
ALogP
6
HBA
1
HBD
69.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 41.0 | nM | 7.39 | 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