Compound Detail
CHEMBL1761524
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CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
Basic Information
| ChEMBL ID | CHEMBL1761524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDNROJXIPJKYJU-CEBSZYIUSA-N |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
767.8
MW (Da)
7.80
ALogP
8
HBA
1
HBD
95.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.19
Ki 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 10.19 | 9.075 | 0.1 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.85 | 5.28 | 1400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4376.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7.678 | ng.hr.mL-1 | Canis lupus familiaris |
| F | 52.0 | % | Rattus norvegicus |
| F | 6.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.064 | nM | 10.19 | Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH... | 21429746 |
| Renin | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human recombinant renin in human citreated-plasma | 21429746 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 80.0 | nM | 7.1 | Binding affinity to human ERG | 21429746 |
| Cytochrome P450 3A4 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6b... | 21429746 |
| Cytochrome P450 3A4 | IC50 | = | 19300.0 | nM | 4.71 | 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 | Blood | 3 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Renin | 2 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Liver | 2 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Rattus norvegicus | 2 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Canis familiaris | 2 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21429746 | 10.1016/j.bmcl.2011.02.067 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine