Compound Detail
CHEMBL592765
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CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)cc(Cl)c2)C1
Basic Information
| ChEMBL ID | CHEMBL592765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSVOUYNGWGGLQG-DCEDVJGZSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.1
MW (Da)
4.87
ALogP
5
HBA
3
HBD
91.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.28 | 9.05 | 0.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 166.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 99.79 | nM | Rattus norvegicus |
| F | 13.1 | % | Rattus norvegicus |
| T1/2 | 7.2 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.52 | nM | 9.28 | Inhibition of trypsin-activated human recombinant renin | 19959358 |
| Renin | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human recombinant renin assessed as decrease in plasma renin activ... | 19959358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Rattus norvegicus | 7 |
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Renin | 2 |
Data from ChEMBL 36 via Core Engine