Compound Detail
CHEMBL557356
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Basic Information
| ChEMBL ID | CHEMBL557356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYCQOOTTYWMTMZ-USAYTKQKSA-N |
| Parent Compound | CHEMBL1196524 |
| Active Moiety | CHEMBL1196524 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
231.3
MW (Da)
2.39
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.97
IC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.97 | 6.97 | 108.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.46 | 6.46 | 351.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 108.0 | nM | 6.97 | Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum | 17489581 |
| Norepinephrine transporter | Ki | = | 351.0 | nM | 6.46 | Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue | 17489581 |
| Sodium-dependent dopamine transporter | IC50 | = | 680.0 | nM | 6.17 | Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum | 17489581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17489581 | 10.1021/jm061354p | Sodium-dependent dopamine transporter | 2 |
| 17489581 | 10.1021/jm061354p | Norepinephrine transporter | 1 |
| 17489581 | 10.1021/jm061354p | Sodium-dependent serotonin transporter | 1 |
| 17489581 | 10.1021/jm061354p | Monoamine transporters; serotonin & dopamine | 1 |
| 17489581 | 10.1021/jm061354p | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 17489581 | 10.1021/jm061354p | Monoamine transporters; Norepinephrine & serotonin | 1 |
Data from ChEMBL 36 via Core Engine