Compound Detail
CHEMBL1761531
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COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL1761531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVNPGGYBLPCJSE-NOCHOARKSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
741.8
MW (Da)
7.71
ALogP
7
HBA
2
HBD
106.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.22
Ki 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 10.22 | 8.875 | 0.1 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 815.93 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 9.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.06 | nM | 10.22 | Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH... | 21429746 |
| Renin | IC50 | = | 29.6 | nM | 7.53 | Inhibition of human recombinant renin in human citreated-plasma | 21429746 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 600.0 | nM | 6.22 | Binding affinity to human ERG | 21429746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Cytochrome P450 3A4 | 3 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Rattus norvegicus | 3 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Renin | 2 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine