Compound Detail
CHEMBL534502
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Basic Information
| ChEMBL ID | CHEMBL534502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJPBYKFOQQDQSA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1187953 |
| Active Moiety | CHEMBL1187953 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
175.3
MW (Da)
2.37
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Ki 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.2 | 5.2 | 6360.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 6360.0 | nM | 5.2 | Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum | 17489581 |
| Sodium-dependent dopamine transporter | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum | 17489581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17489581 | 10.1021/jm061354p | Sodium-dependent dopamine transporter | 2 |
| 17489581 | 10.1021/jm061354p | Sodium-dependent serotonin transporter | 1 |
| 17489581 | 10.1021/jm061354p | Norepinephrine transporter | 1 |
| 17489581 | 10.1021/jm061354p | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine