Compound Detail
CHEMBL461095
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Basic Information
| ChEMBL ID | CHEMBL461095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUFCXVFSSJFSOT-HNNXBMFYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
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 2 meas. best 7.34
Ki 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.39 | 6.39 | 405.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 41.0 | nM | 7.39 | Displacement of [3H]nisoxetine from human norepinephrine transporter expressed i... | 18557608 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 46.0 | nM | 7.34 | Inhibition of norepinephrine uptake at human norepinephrine transporter expresse... | 18557608 |
| Sodium-dependent serotonin transporter | IC50 | = | 405.0 | nM | 6.39 | Inhibition of 5HT uptake at human SERT expressed in human JAR cells | 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 | 1 |
| 18557608 | 10.1021/jm8002262 | Unchecked | 1 |
| 18557608 | 10.1021/jm8002262 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine