Compound Detail
CHEMBL3907708
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COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1
Basic Information
| ChEMBL ID | CHEMBL3907708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWKPQIHEQDPCKK-MSOLQXFVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
3.23
ALogP
8
HBA
2
HBD
109.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 10.41 | 9.52 | 0.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.039 | nM | 10.41 | Inhibition of recombinant human preprorenin expressed in human 293F cells using ... | 27774132 |
| Renin | IC50 | = | 0.35 | nM | 9.46 | Inhibition of renin in human plasma by radioimmunoassay | 27774132 |
| Renin | IC50 | = | 0.44 | nM | 9.36 | Inhibition of recombinant human preprorenin expressed in human 293F cells using ... | 27774132 |
| Renin | IC50 | = | 1.4 | nM | 8.85 | Inhibition of renin in human plasma by radioimmunoassay | 27774132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774132 | 10.1021/acsmedchemlett.6b00251 | Renin | 4 |
Data from ChEMBL 36 via Core Engine