Compound Detail
CHEMBL1084976
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Basic Information
| ChEMBL ID | CHEMBL1084976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VARRTAZUISVFHX-MOEXGYKKSA-N |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
4.88
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.08 | 5.08 | 8252.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 95.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 32.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 44.0 | % | Rattus norvegicus |
| F | 45.0 | % | Canis lupus familiaris |
| F | 10.0 | % | Macaca mulatta |
| T1/2 | 3.8 | hr | Rattus norvegicus |
| T1/2 | 3.15 | hr | Canis lupus familiaris |
| T1/2 | 2.13 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.22 | nM | 9.66 | Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells | 20493697 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 47.0 | nM | 7.33 | Displacement of [3H]mesulergine from human 5HT2C receptor expressed CHO cells | 20493697 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 8252.0 | nM | 5.08 | 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 | Rattus norvegicus | 12 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Canis familiaris | 5 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | ADMET | 5 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Rhesus monkey | 4 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Liver microsomes | 2 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | No relevant target | 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 | 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 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Cytochrome P450 2D6 | 1 |
| 20493697 | 10.1016/j.bmcl.2010.04.090 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine