Compound Detail
CHEMBL188964
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Basic Information
| ChEMBL ID | CHEMBL188964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOONKLFFRKQSJD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
3.99
ALogP
3
HBA
1
HBD
29.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.74 | 8.405 | 1.8 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.02 | 6.02 | 946.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1.83 | nM | 8.74 | In vitro displacement of [3H]paroxetine from human serotonin transporter express... | 15801845 |
| Sodium-dependent serotonin transporter | Ki | = | 8.5 | nM | 8.07 | In vitro inhibition of [3H]citalopram binding to human serotonin transporter exp... | 15974579 |
| Sodium-dependent noradrenaline transporter | Ki | = | 946.2 | nM | 6.02 | In vitro displacement of [3H]nisoxetine from human norepinephrine transporter ex... | 15801845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974579 | 10.1021/jm050079o | Sodium-dependent serotonin transporter | 1 |
| 15974579 | 10.1021/jm050079o | Sodium-dependent dopamine transporter | 1 |
| 15974579 | 10.1021/jm050079o | Sodium-dependent noradrenaline transporter | 1 |
| 15801845 | 10.1021/jm0400808 | Sodium-dependent serotonin transporter | 1 |
| 15801845 | 10.1021/jm0400808 | Sodium-dependent dopamine transporter | 1 |
| 15801845 | 10.1021/jm0400808 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine