Compound Detail
CHEMBL147048
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Basic Information
| ChEMBL ID | CHEMBL147048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPJOTTITGQHAPT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
3.32
ALogP
4
HBA
0
HBD
61.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.72 | 5.72 | 1900.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | ng.hr.mL-1 | - |
| Cmax | - | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.54 | nM | 9.27 | Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2... | 11784153 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.66 | nM | 9.18 | Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine... | 11784153 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 39.0 | nM | 7.41 | Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin... | 11784153 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1900.0 | nM | 5.72 | Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gate... | 11784153 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1900.0 | nM | 5.72 | Inhibition of human ERG channel | 19534531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11784153 | 10.1021/jm011030v | ADMET | 3 |
| 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