Compound Detail
CHEMBL54886
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COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL54886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYSSZELVCHSCIX-QQUXTKCMSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
792.0
MW (Da)
3.71
ALogP
9
HBA
7
HBD
212.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
Ki 2 meas. best 7.92
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 6.7 | nM | 8.17 | Inhibition of hog kidney renin at 10e-9 M concentration | 3309316 |
| Renin | Ki | = | 12.0 | nM | 7.92 | Inhibition of purified human kidney renin, radioimmunoassay using the natural su... | 3309316 |
| Renin | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human plasma renin at 10e-9 M concentration | 3309316 |
| Renin | Ki | = | 100.0 | nM | 7.0 | Inhibition of purified human kidney renin, radioimmunoassay using a synthetic te... | 3309316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3309316 | 10.1021/jm00393a029 | Renin | 4 |
Data from ChEMBL 36 via Core Engine