Compound Detail
CHEMBL3986466
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COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)OC)C1
Basic Information
| ChEMBL ID | CHEMBL3986466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRMWBVITDRMGMC-MSOLQXFVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
2.47
ALogP
8
HBA
2
HBD
105.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.59 | 8.435 | 2.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 2.6 | nM | 8.59 | Inhibition of recombinant human preprorenin expressed in human 293F cells using ... | 27774132 |
| Renin | IC50 | = | 5.2 | nM | 8.28 | Inhibition of renin in human plasma by radioimmunoassay | 27774132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774132 | 10.1021/acsmedchemlett.6b00251 | Renin | 2 |
Data from ChEMBL 36 via Core Engine