Compound Detail
CHEMBL496416
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CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCO)c2cccc(Cl)c2)C1
Basic Information
| ChEMBL ID | CHEMBL496416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OERHFNCWEQCJEZ-NRRYGQPISA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.1
MW (Da)
4.67
ALogP
4
HBA
4
HBD
84.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.68 | 7.09 | 21.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human recombinant renin | 19457666 |
| Renin | IC50 | = | 21.0 | nM | 7.68 | Inhibition of trypsin-activated human recombinant renin | 19959358 |
| Renin | IC50 | = | 315.0 | nM | 6.5 | Inhibition of human recombinant renin in presence of human plasma by competitive... | 19457666 |
| Renin | IC50 | = | 315.0 | nM | 6.5 | Inhibition of human recombinant renin assessed as decrease in plasma renin activ... | 19959358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19457666 | 10.1016/j.bmcl.2009.04.140 | Renin | 2 |
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Renin | 2 |
Data from ChEMBL 36 via Core Engine