Compound Detail
CHEMBL163030
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Basic Information
| ChEMBL ID | CHEMBL163030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEZCOSKUDWILTK-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
4.49
ALogP
4
HBA
1
HBD
44.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.43 | 6.72 | 37.0 | 3 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.72 | 5.72 | 1884.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 37.0 | nM | 7.43 | Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop... | 9057857 |
| Sodium-dependent dopamine transporter | IC50 | = | 46.0 | nM | 7.34 | Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate m... | 9057857 |
| Sodium-dependent serotonin transporter | IC50 | = | 1884.0 | nM | 5.72 | Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate ... | 9057857 |
| Sodium-dependent dopamine transporter | IC50 | = | 4076.0 | nM | 5.39 | Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-... | 9057857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9057857 | 10.1021/jm9606599 | Sodium-dependent dopamine transporter | 4 |
| 9057857 | 10.1021/jm9606599 | Monoamine transporters; serotonin & dopamine | 2 |
| 9057857 | 10.1021/jm9606599 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine