Compound Detail
CHEMBL429658
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Basic Information
| ChEMBL ID | CHEMBL429658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQWQWSORIRRKHB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.2
MW (Da)
4.42
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | Ki | 7.0 | 7.0 | 101.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.31 | 6.31 | 486.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.73 | 5.73 | 1871.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | Ki | = | 101.0 | nM | 7.0 | Displacement of [3H]nisoxetine from NET in rat brain membranes | 17095215 |
| Sodium-dependent serotonin transporter | Ki | = | 486.0 | nM | 6.31 | Displacement of [3H]paroxetine from SERT in brain membranes | 17095215 |
| Sodium-dependent dopamine transporter | Ki | = | 1871.0 | nM | 5.73 | Displacement of [3H]GBR from DAT in rat brain membranes | 17095215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17095215 | 10.1016/j.bmcl.2006.10.018 | Norepinephrine transporter | 1 |
| 17095215 | 10.1016/j.bmcl.2006.10.018 | Sodium-dependent dopamine transporter | 1 |
| 17095215 | 10.1016/j.bmcl.2006.10.018 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine