Compound Detail
CHEMBL3216126
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Basic Information
| ChEMBL ID | CHEMBL3216126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQWVZJZTFLZZCU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2221193 |
| Active Moiety | CHEMBL2221193 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
3.88
ALogP
5
HBA
2
HBD
76.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
IC50 1 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.1 | 7.1 | 79.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.65 | 4.65 | 22600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.1995 | nM | 9.7 | Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methy... | 23043420 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 79.43 | nM | 7.1 | Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells | 23043420 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 22600.0 | nM | 4.65 | Inhibition of human ERG | 23043420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23043420 | 10.1021/jm300573d | 5-hydroxytryptamine receptor 4 | 3 |
| 23043420 | 10.1021/jm300573d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 23043420 | 10.1021/jm300573d | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine