Compound Detail
CHEMBL589399
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CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1
Basic Information
| ChEMBL ID | CHEMBL589399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPGUIDOUTGLYCO-MAARLIENSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.1
MW (Da)
4.42
ALogP
4
HBA
4
HBD
93.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.89 | 8.345 | 1.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | - | - | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
| Tmax | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 1.3 | nM | 8.89 | Inhibition of trypsin-activated human recombinant renin | 19959358 |
| Renin | IC50 | = | 16.0 | nM | 7.8 | 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