Compound Detail
CHEMBL294160
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CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN)c1
Basic Information
| ChEMBL ID | CHEMBL294160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCQSWAXEJLAQFZ-QQUXTKCMSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
791.0
MW (Da)
3.16
ALogP
9
HBA
8
HBD
229.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.05 | 7.4267 | 9.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 9.0 | nM | 8.05 | Concentration required for 50% inhibition of human plasma renin | 3050088 |
| Renin | IC50 | = | 54.0 | nM | 7.27 | Inhibition of porcine kidney renin | 3050088 |
| Renin | IC50 | = | 110.0 | nM | 6.96 | Inhibition of renin | 3050088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3050088 | 10.1021/jm00118a009 | No relevant target | 3 |
| 3050088 | 10.1021/jm00118a009 | Renin | 3 |
Data from ChEMBL 36 via Core Engine