Compound Detail
CHEMBL1761533
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COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCC(C)(C)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL1761533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NASKVDWGYKOGBO-XDSPJLLDSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
769.8
MW (Da)
8.49
ALogP
7
HBA
2
HBD
106.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 11.0
Ki 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 11.0 | 9.605 | 0.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12316.96 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 22.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.01 | nM | 11.0 | Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH... | 21429746 |
| Renin | IC50 | = | 6.1 | nM | 8.21 | Inhibition of human recombinant renin in human citreated-plasma | 21429746 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 200.0 | nM | 6.7 | 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