Compound Detail
CHEMBL285039
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Basic Information
| ChEMBL ID | CHEMBL285039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFBVDOLDGWMJFI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
335.5
MW (Da)
4.95
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.76
IC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.12 | 7.12 | 75.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.76 | 6.76 | 175.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.32 | 5.32 | 4769.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 75.1 | nM | 7.12 | Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter... | 11334561 |
| Sodium-dependent serotonin transporter | Ki | = | 175.0 | nM | 6.76 | Affinity for the displacement of [3H]paroxetine binding to serotonin transporter... | 11334561 |
| Norepinephrine transporter | Ki | = | 4769.0 | nM | 5.32 | Affinity for the displacement of [3H]paroxetine binding to norepinephrine transp... | 11334561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11334561 | 10.1021/jm000363+ | Sodium-dependent dopamine transporter | 1 |
| 11334561 | 10.1021/jm000363+ | Sodium-dependent serotonin transporter | 1 |
| 11334561 | 10.1021/jm000363+ | Norepinephrine transporter | 1 |
| 11334561 | 10.1021/jm000363+ | Monoamine transporters; serotonin & dopamine | 1 |
| 11334561 | 10.1021/jm000363+ | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine