Compound Detail
CHEMBL127546
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Basic Information
| ChEMBL ID | CHEMBL127546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAQLTGAFVMGUMB-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.3
MW (Da)
3.81
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.37
Ki 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.9 | 7.9 | 12.5 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 7.38 | 7.38 | 41.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.17 | 7.17 | 66.8 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 6.54 | 6.54 | 285.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 0.43 | nM | 9.37 | Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5... | 7830281 |
| Sodium-dependent dopamine transporter | Ki | = | 2.79 | nM | 8.55 | Inhibition of [3H]DA uptake by rat striatal dopamine transporter | 7830281 |
| Sodium-dependent serotonin transporter | Ki | = | 12.54 | nM | 7.9 | Ratio of Ki value towards Serotonin transporter to that of dopamine transporter | 7830281 |
| Norepinephrine transporter | Ki | = | 41.22 | nM | 7.38 | Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter | 7830281 |
| Sodium-dependent serotonin transporter | IC50 | = | 66.8 | nM | 7.17 | Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0... | 7830281 |
| Norepinephrine transporter | IC50 | = | 285.0 | nM | 6.54 | 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