Compound Detail
CHEMBL126271
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Basic Information
| ChEMBL ID | CHEMBL126271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROEMCFXKYNACBD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
348.9
MW (Da)
2.77
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.07 | 5.07 | 8545.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 4.05 | 4.05 | 88769.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 2.9 | nM | 8.54 | Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5... | 7830281 |
| Norepinephrine transporter | IC50 | = | 8545.0 | nM | 5.07 | Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhi... | 7830281 |
| Sodium-dependent serotonin transporter | IC50 | = | 88769.0 | nM | 4.05 | Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0... | 7830281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7830281 | 10.1021/jm00002a020 | Sodium-dependent dopamine transporter | 1 |
| 7830281 | 10.1021/jm00002a020 | Norepinephrine transporter | 1 |
| 7830281 | 10.1021/jm00002a020 | Sodium-dependent serotonin transporter | 1 |
| 7830281 | 10.1021/jm00002a020 | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 7830281 | 10.1021/jm00002a020 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine