Compound Detail
CHEMBL86760
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Basic Information
| ChEMBL ID | CHEMBL86760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJPJNUGOFZCYAX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
293.4
MW (Da)
4.80
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.31 | 6.31 | 490.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.07 | 6.07 | 845.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.2 | 5.2 | 6280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 7.0 | nM | 8.15 | Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]keta... | 12852967 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 7.0 | nM | 8.15 | Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells | 18847250 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 62.0 | nM | 7.21 | Displacement of [3H]mesulergine from 5HT2C receptor | 18847250 |
| Sodium-dependent serotonin transporter | Ki | = | 490.0 | nM | 6.31 | Displacement of [3H]paroxitine from SERT | 18847250 |
| Sodium-dependent noradrenaline transporter | Ki | = | 845.0 | nM | 6.07 | Displacement of [3H]nisoxitine from NET | 18847250 |
| D(2) dopamine receptor | Ki | = | 6280.0 | nM | 5.2 | Displacement of [3H]spiperone from dopamine D2 receptor | 18847250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852967 | 10.1016/s0960-894x(03)00504-3 | 5-hydroxytryptamine receptor 2A | 1 |
| 18847250 | 10.1021/jm800771x | 5-hydroxytryptamine receptor 2A | 1 |
| 18847250 | 10.1021/jm800771x | 5-hydroxytryptamine receptor 2C | 1 |
| 18847250 | 10.1021/jm800771x | D(2) dopamine receptor | 1 |
| 18847250 | 10.1021/jm800771x | Sodium-dependent serotonin transporter | 1 |
| 18847250 | 10.1021/jm800771x | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine