Compound Detail
CHEMBL168455
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Basic Information
| ChEMBL ID | CHEMBL168455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDOXVARXZHCHTF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
417.7
MW (Da)
4.49
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.11
Ki 1 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 10.11 | 10.11 | 0.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.94 | 8.94 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 0.077 | nM | 10.11 | Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membra... | 11958976 |
| Sodium-dependent serotonin transporter | Ki | = | 1.14 | nM | 8.94 | Tested for the ability to displace [3H]- paroxetine binding in rat frontal corte... | 11958976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11958976 | 10.1016/s0960-894x(02)00048-3 | Sodium-dependent serotonin transporter | 2 |
| 11958976 | 10.1016/s0960-894x(02)00048-3 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine