Compound Detail
CHEMBL1761522
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CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Basic Information
| ChEMBL ID | CHEMBL1761522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSMZHNDKHVVMTF-XDSPJLLDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
769.8
MW (Da)
7.31
ALogP
7
HBA
3
HBD
110.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.66
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 10.66 | 9.57 | 0.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.62 | 5.41 | 2400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.022 | nM | 10.66 | Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH... | 21429746 |
| Renin | IC50 | = | 3.3 | nM | 8.48 | Inhibition of human recombinant renin in human citreated-plasma | 21429746 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 150.0 | nM | 6.82 | Binding affinity to human ERG | 21429746 |
| Cytochrome P450 3A4 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6b... | 21429746 |
| Cytochrome P450 3A4 | IC50 | = | 6300.0 | nM | 5.2 | Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6b... | 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 | 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