Compound Detail
CHEMBL28726
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Basic Information
| ChEMBL ID | CHEMBL28726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCSMZUDZLGLVEL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
4.45
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.21 | 7.135 | 62.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.95 | 5.86 | 1130.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 62.0 | nM | 7.21 | Binding affinity towards dopamine transporter (DAT) | 12657288 |
| Sodium-dependent dopamine transporter | Ki | = | 87.0 | nM | 7.06 | Displacement of [125I]RTI55 from DAT in rat brain synaptosomes | 17127069 |
| Sodium-dependent serotonin transporter | Ki | = | 1130.0 | nM | 5.95 | Binding affinity towards rat serotonin transporter (SERT) | 12657288 |
| Sodium-dependent serotonin transporter | Ki | = | 1693.0 | nM | 5.77 | Displacement of [125I]RTI55 from SERT in rat brain synaptosomes | 17127069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657288 | 10.1016/s0960-894x(03)00108-2 | Sodium-dependent dopamine transporter | 1 |
| 12657288 | 10.1016/s0960-894x(03)00108-2 | Sodium-dependent serotonin transporter | 1 |
| 12657288 | 10.1016/s0960-894x(03)00108-2 | Monoamine transporters; serotonin & dopamine | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent dopamine transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent serotonin transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine