Compound Detail
CHEMBL3350431
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Basic Information
| ChEMBL ID | CHEMBL3350431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUBQOVNYEGOQTE-JCCCHCCOSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
283.4
MW (Da)
2.41
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 7.3 | 7.3 | 50.1 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 7.08 | 7.08 | 83.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.4 | nM | 9.4 | Tested for the binding affinity towards Serotonin transporter in rat midbrain ti... | 12190324 |
| Sodium-dependent dopamine transporter | IC50 | = | 1.2 | nM | 8.92 | 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by disp... | 12190324 |
| Sodium-dependent serotonin transporter | IC50 | = | 4.4 | nM | 8.36 | 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacin... | 12190324 |
| Norepinephrine transporter | Ki | = | 50.1 | nM | 7.3 | Tested for the binding affinity towards Norepinephrine transporter in rat cerebr... | 12190324 |
| Norepinephrine transporter | IC50 | = | 83.2 | nM | 7.08 | 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by disp... | 12190324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12190324 | 10.1021/jm020098n | Sodium-dependent serotonin transporter | 2 |
| 12190324 | 10.1021/jm020098n | Norepinephrine transporter | 2 |
| 12190324 | 10.1021/jm020098n | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine