Compound Detail
CHEMBL340761
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Basic Information
| ChEMBL ID | CHEMBL340761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGQAUDOSACJSSX-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.3
MW (Da)
4.46
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Ki 3 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.16 | 8.16 | 6.8 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 7.49 | 7.49 | 32.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.29 | 7.29 | 51.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.74 | 6.74 | 184.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.42 | 5.42 | 3791.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 1.5 | nM | 8.82 | Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5... | 7830281 |
| Sodium-dependent dopamine transporter | Ki | = | 6.85 | nM | 8.16 | Inhibition of [3H]DA uptake by rat striatal dopamine transporter | 7830281 |
| Norepinephrine transporter | Ki | = | 32.73 | nM | 7.49 | Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter | 7830281 |
| Sodium-dependent serotonin transporter | Ki | = | 51.64 | nM | 7.29 | Inhibition of [3H]- 5-HT uptake in Serotonin transporter using serotonin uptake ... | 7830281 |
| Sodium-dependent serotonin transporter | IC50 | = | 184.0 | nM | 6.74 | Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0... | 7830281 |
| Norepinephrine transporter | IC50 | = | 3791.0 | nM | 5.42 | Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhi... | 7830281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7830281 | 10.1021/jm00002a020 | Sodium-dependent dopamine transporter | 2 |
| 7830281 | 10.1021/jm00002a020 | Norepinephrine transporter | 2 |
| 7830281 | 10.1021/jm00002a020 | Sodium-dependent serotonin transporter | 2 |
| 7830281 | 10.1021/jm00002a020 | Monoamine transporters; Norepininephrine & dopamine | 2 |
| 7830281 | 10.1021/jm00002a020 | Monoamine transporters; serotonin & dopamine | 2 |
Data from ChEMBL 36 via Core Engine