Compound Detail
CHEMBL1082773
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Basic Information
| ChEMBL ID | CHEMBL1082773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNZBVIYOTZMPOA-RMKNXTFCSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
4.97
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.88 | 8.88 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.36 | 5.36 | 4342.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 163.94 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2277.33 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 32.08 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 281.55 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 135.43 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 698.52 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 1.32 | nM | 8.88 | Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells | 20493697 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 65.0 | nM | 7.19 | Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells | 20493697 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 4342.0 | nM | 5.36 | Displacement of [3H]-dofetilide from human ERG receptor expressed HEK cells | 20493697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Plasma | 4 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Brain | 2 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | 5-hydroxytryptamine receptor 2A | 1 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Liver microsomes | 1 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | 5-hydroxytryptamine receptor 2C | 1 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine