Compound Detail
CHEMBL61777
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CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2CCOCC2)OC1=O
Basic Information
| ChEMBL ID | CHEMBL61777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYYVLVVSDIAVNT-STVCLKQXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
697.8
MW (Da)
1.76
ALogP
9
HBA
5
HBD
187.4
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.47 | 8.245 | 3.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 3.4 | nM | 8.47 | Inhibitory activity against purified human renal renin at pH 6.5 | 2194033 |
| Renin | IC50 | = | 9.6 | nM | 8.02 | Inhibitory activity against human plasma renin at pH 7.4 | 2194033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2194033 | 10.1021/jm00169a024 | No relevant target | 3 |
| 2194033 | 10.1021/jm00169a024 | Renin | 2 |
Data from ChEMBL 36 via Core Engine