Compound Detail
CHEMBL432878
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Basic Information
| ChEMBL ID | CHEMBL432878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUXUFNHAVGIVDC-JDJBWLAASA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
392.9
MW (Da)
6.04
ALogP
3
HBA
0
HBD
29.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Ki 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.28 | 6.28 | 522.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.99 | 5.99 | 1030.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.24 | 5.24 | 5740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 4.09 | nM | 8.39 | Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined | 12723940 |
| Sodium-dependent serotonin transporter | Ki | = | 522.0 | nM | 6.28 | Inhibition of [3H]paroxetine binding at serotonin transporter was determined | 12723940 |
| Norepinephrine transporter | Ki | = | 1030.0 | nM | 5.99 | Affinity for norepinephrine transporter determined by [3H]nisoxetine displacemen... | 12723940 |
| Norepinephrine transporter | IC50 | = | 1710.0 | nM | 5.77 | Inhibition of [3H]nisoxetine binding at norepinephrine transporter | 12723940 |
| Sodium-dependent serotonin transporter | IC50 | = | 5740.0 | nM | 5.24 | Inhibition of [3H]paroxetine binding at serotonin transporter was determined | 12723940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12723940 | 10.1021/jm030092d | Rattus norvegicus | 10 |
| 12723940 | 10.1021/jm030092d | Sodium-dependent serotonin transporter | 2 |
| 12723940 | 10.1021/jm030092d | Norepinephrine transporter | 2 |
| 12723940 | 10.1021/jm030092d | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine