Compound Detail
CHEMBL2440456
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O=C(OCC1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1)c1c2n(c3ccccc13)CCCO2
Basic Information
| ChEMBL ID | CHEMBL2440456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTKUAUJCYKQTFS-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
5.34
ALogP
8
HBA
1
HBD
98.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.56
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.56 | 4.56 | 27500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 2.512 | nM | 8.6 | Displacement of [3H]GR113808 from human 5HT4B receptor expressed in HEK293 cells | 24113240 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 27500.0 | nM | 4.56 | Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique | 24113240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24113240 | 10.1016/j.bmc.2013.09.004 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | 5-hydroxytryptamine receptor 4 | 2 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | Caco-2 | 1 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | No relevant target | 1 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | Type-1 angiotensin II receptor | 1 |
| 24113240 | 10.1016/j.bmc.2013.09.004 | 3T3-L1 | 1 |
Data from ChEMBL 36 via Core Engine