Compound Detail
CHEMBL3142784
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COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3142784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBRHZWCYAVPXND-AJUYTZQHSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
837.0
MW (Da)
3.39
ALogP
10
HBA
8
HBD
237.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.82
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 15.0 | nM | 7.82 | Inhibition of hog man plasma renin activity | 3543358 |
| Renin | IC50 | = | 22.0 | nM | 7.66 | Inhibition of rat plasma renin activity | 3543358 |
| Renin | IC50 | = | 25.0 | nM | 7.6 | Inhibition of monkey plasma renin activity | 3543358 |
| Renin | IC50 | = | 42.0 | nM | 7.38 | Inhibition of dog plasma renin activity | 3543358 |
| Renin | IC50 | = | 150.0 | nM | 6.82 | In vitro inhibitory activity against human plasma renin | 3543358 |
| Renin | IC50 | = | 150.0 | nM | 6.82 | Inhibition of man plasma renin activity | 3543358 |
| Renin | IC50 | = | 151.36 | nM | 6.82 | Inhibition of human plasma renin | 3316655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3543358 | 10.1021/jm00157a006 | Renin | 6 |
| 3316655 | 10.1021/jm00395a018 | Renin | 1 |
Data from ChEMBL 36 via Core Engine