Compound Detail
CHEMBL314361
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Basic Information
| ChEMBL ID | CHEMBL314361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQSZNPQDWOYGRG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
283.4
MW (Da)
3.88
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.49
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 0.9 | nM | 9.05 | Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes | 8691453 |
| Sodium-dependent serotonin transporter | Ki | = | 3.2 | nM | 8.49 | Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex ... | 8691453 |
| Norepinephrine transporter | Ki | = | 78.0 | nM | 7.11 | Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain... | 8691453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691453 | 10.1021/jm9600508 | Sodium-dependent serotonin transporter | 1 |
| 8691453 | 10.1021/jm9600508 | Sodium-dependent dopamine transporter | 1 |
| 8691453 | 10.1021/jm9600508 | Norepinephrine transporter | 1 |
| 8691453 | 10.1021/jm9600508 | Monoamine transporters; serotonin & dopamine | 1 |
| 8691453 | 10.1021/jm9600508 | Monoamine transporters; Norepinephrine & serotonin | 1 |
| 8691453 | 10.1021/jm9600508 | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine