Compound Detail
CHEMBL539845
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Basic Information
| ChEMBL ID | CHEMBL539845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXWAUWGHBDECMU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL112817 |
| Active Moiety | CHEMBL112817 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
265.3
MW (Da)
2.35
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.51 | 6.51 | 308.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.83 | 5.83 | 1470.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 4.97 | 4.97 | 10700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 308.0 | nM | 6.51 | Inhibition of [3H]paroxetine binding to rat serotonin transporter | 15743177 |
| Mu-type opioid receptor | Ki | = | 1470.0 | nM | 5.83 | Inhibition of [3H]DAMGO binding to mu-opioid receptor | 15743177 |
| Sodium-dependent dopamine transporter | Ki | = | 10700.0 | nM | 4.97 | Inhibition of [3H]WIN-35428 binding to rat dopamine transporter | 15743177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743177 | 10.1021/jm0401614 | Sodium-dependent dopamine transporter | 2 |
| 15743177 | 10.1021/jm0401614 | Mu-type opioid receptor | 2 |
| 15743177 | 10.1021/jm0401614 | Sodium-dependent serotonin transporter | 1 |
| 15743177 | 10.1021/jm0401614 | Norepinephrine transporter | 1 |
| 15743177 | 10.1021/jm0401614 | Monoamine transporters; serotonin & dopamine | 1 |
| 15743177 | 10.1021/jm0401614 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine