Compound Detail
CHEMBL411433
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Basic Information
| ChEMBL ID | CHEMBL411433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLEBXCGNNIYOSJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.9
MW (Da)
5.12
ALogP
4
HBA
0
HBD
42.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.79 | 8.79 | 1.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.71 | 6.71 | 195.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 6.61 | 6.61 | 245.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 1.62 | nM | 8.79 | Binding affinity towards dopamine transporter was determined using DA[3H]WIN-354... | 7658431 |
| Sodium-dependent serotonin transporter | IC50 | = | 195.0 | nM | 6.71 | Binding affinity towards Serotonin transporter was determined using 5-HT [3H]par... | 7658431 |
| Norepinephrine transporter | IC50 | = | 245.0 | nM | 6.61 | Binding affinity towards Norepinephrine transporter was determined using NE[3H]N... | 7658431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7658431 | 10.1021/jm00018a004 | Sodium-dependent dopamine transporter | 1 |
| 7658431 | 10.1021/jm00018a004 | Norepinephrine transporter | 1 |
| 7658431 | 10.1021/jm00018a004 | Sodium-dependent serotonin transporter | 1 |
| 7658431 | 10.1021/jm00018a004 | Unchecked | 1 |
| 7658431 | 10.1021/jm00018a004 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine