Compound Detail
CHEMBL146620
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Basic Information
| ChEMBL ID | CHEMBL146620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWOQAKSRRWIEFN-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
2.95
ALogP
4
HBA
0
HBD
54.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.17 | 5.17 | 6800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 171.0 | ng.hr.mL-1 | - |
| Cmax | 387.34 | nM | - |
| F | 30.0 | % | Eutheria |
| MRT | 0.7 | hr | - |
| Vd | 1.2 | L.kg-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.51 | nM | 9.29 | Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2... | 11784153 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 2.4 | nM | 8.62 | Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine... | 11784153 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 130.0 | nM | 6.89 | Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin... | 11784153 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 6800.0 | nM | 5.17 | Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate... | 11784153 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 6800.0 | nM | 5.17 | Inhibition of human ERG channel | 19534531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11784153 | 10.1021/jm011030v | ADMET | 6 |
| 11784153 | 10.1021/jm011030v | 5-hydroxytryptamine receptor 2A | 2 |
| 11784153 | 10.1021/jm011030v | 5-hydroxytryptamine receptor 2C | 1 |
| 11784153 | 10.1021/jm011030v | D(2) dopamine receptor | 1 |
| 11784153 | 10.1021/jm011030v | Adrenergic receptor alpha-1 | 1 |
| 11784153 | 10.1021/jm011030v | 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