Compound Detail
CHEMBL541898
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Basic Information
| ChEMBL ID | CHEMBL541898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFJINAGKKNSIHH-DTPOWOMPSA-N |
| Parent Compound | CHEMBL1190958 |
| Active Moiety | CHEMBL1190958 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
229.3
MW (Da)
2.95
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.45
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.45 | 5.45 | 3550.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.18 | 5.18 | 6610.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.07 | 5.07 | 8490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 3550.0 | nM | 5.45 | Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum | 17489581 |
| Sodium-dependent dopamine transporter | Ki | = | 6610.0 | nM | 5.18 | Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum | 17489581 |
| Sodium-dependent dopamine transporter | IC50 | = | 8490.0 | nM | 5.07 | 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 | Sodium-dependent serotonin transporter | 1 |
| 17489581 | 10.1021/jm061354p | Norepinephrine 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