Compound Detail
CHEMBL1761518
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL1761518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRAXUIQVVJSJMP-XDSPJLLDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
734.8
MW (Da)
8.30
ALogP
7
HBA
1
HBD
93.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.55
Ki 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 10.55 | 9.255 | 0.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.85 | 5.28 | 1400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.028 | nM | 10.55 | Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH... | 21429746 |
| Renin | IC50 | = | 10.9 | nM | 7.96 | Inhibition of human recombinant renin in human citreated-plasma | 21429746 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 60.0 | nM | 7.22 | 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 | = | 19600.0 | 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 | 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