Compound Detail
CHEMBL316862
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Basic Information
| ChEMBL ID | CHEMBL316862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVSAXOVRTVDPOU-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
281.8
MW (Da)
3.68
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Ki 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.75 | 6.75 | 177.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | IC50 | 6.28 | 6.28 | 523.0 | 1 |
| Transporter CHEMBL6184 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 13.0 | nM | 7.89 | Inhibition of 5HT uptake at rat brain SERT | 18557608 |
| Sodium-dependent noradrenaline transporter | Ki | = | 125.0 | nM | 6.9 | Displacement of [3H]nisoxetine from human norepinephrine transporter expressed i... | 18557608 |
| Sodium-dependent serotonin transporter | IC50 | = | 177.0 | nM | 6.75 | Inhibition of 5HT uptake at human SERT expressed in human JAR cells | 18557608 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 205.0 | nM | 6.69 | Inhibition of norepinephrine uptake at human norepinephrine transporter expresse... | 18557608 |
| Alpha-1A adrenergic receptor | IC50 | = | 523.0 | nM | 6.28 | Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain | 1976813 |
| Transporter | IC50 | = | 640.0 | nM | 6.19 | Inhibition of norepinephrine uptake at rat brain norepinephrine transporter | 18557608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18557608 | 10.1021/jm8002262 | Sodium-dependent noradrenaline transporter | 2 |
| 18557608 | 10.1021/jm8002262 | Sodium-dependent serotonin transporter | 2 |
| 1976813 | 10.1021/jm00172a035 | Alpha-1A adrenergic receptor | 1 |
| 18557608 | 10.1021/jm8002262 | Unchecked | 1 |
| 18557608 | 10.1021/jm8002262 | Transporter | 1 |
| 18557608 | 10.1021/jm8002262 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine