Compound Detail
CHEMBL1761519
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COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
Basic Information
| ChEMBL ID | CHEMBL1761519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFJSBMXXKPHIIX-NOCHOARKSA-N |
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
699.7
MW (Da)
7.25
ALogP
7
HBA
1
HBD
78.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.7
Ki 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 10.7 | 9.51 | 0.0 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 7.1 | 6.6 | 80.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.62 | 5.145 | 2400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 27.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.02 | nM | 10.7 | Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluo... | 21621998 |
| Renin | IC50 | = | 0.021 | nM | 10.68 | Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH... | 21429746 |
| Renin | IC50 | = | 4.4 | nM | 8.36 | Inhibition of human recombinant renin in human citreated-plasma | 21429746 |
| Renin | IC50 | = | 5.0 | nM | 8.3 | Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 min... | 21621998 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 80.0 | nM | 7.1 | Binding affinity to human ERG | 21429746 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 800.0 | nM | 6.1 | Inhibition of human ERG | 21621998 |
| 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 | = | 21600.0 | nM | 4.67 | 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 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Renin | 2 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Cytochrome P450 3A4 | 2 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine