Compound Detail
CHEMBL498729
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Basic Information
| ChEMBL ID | CHEMBL498729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFEAQGNOINWFSL-HUUCEWRRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
4.39
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.34 | 9.34 | 0.5 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.88 | 6.88 | 132.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.52 | 5.52 | 3000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.46 | nM | 9.34 | Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... | 11334570 |
| Adrenergic receptor alpha-1 | Ki | = | 27.0 | nM | 7.57 | Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A... | 11334570 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 132.0 | nM | 6.88 | Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... | 11334570 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 3000.0 | nM | 5.52 | Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent ... | 11334570 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 3000.0 | nM | 5.52 | Inhibition of human ERG channel | 19534531 |
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 | 5-hydroxytryptamine receptor 2C | 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