Compound Detail
CHEMBL496687
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Basic Information
| ChEMBL ID | CHEMBL496687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWGNKABGVNJFEL-WOJBJXKFSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
5.54
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.47 | 9.47 | 0.3 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.96 | 6.96 | 110.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.34 | nM | 9.47 | Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... | 11334570 |
| Adrenergic receptor alpha-1 | Ki | = | 8.5 | nM | 8.07 | Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A... | 11334570 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 110.0 | nM | 6.96 | Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ... | 11334570 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 110.0 | nM | 6.96 | Inhibition of human ERG channel | 19534531 |
| D(2) dopamine receptor | Ki | = | 1400.0 | nM | 5.85 | Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamin... | 11334570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11334570 | 10.1021/jm0004998 | 5-hydroxytryptamine receptor 2A | 1 |
| 11334570 | 10.1021/jm0004998 | D(2) dopamine receptor | 1 |
| 11334570 | 10.1021/jm0004998 | Adrenergic receptor alpha-1 | 1 |
| 11334570 | 10.1021/jm0004998 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19534531 | 10.1021/jm900002x | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine