Compound Detail
CHEMBL539076
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL539076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEKRJQMFOHTRRN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL113480 |
| Active Moiety | CHEMBL113480 |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
281.8
MW (Da)
2.87
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.56
IC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.56 | 6.56 | 277.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.36 | 5.36 | 4410.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 277.0 | nM | 6.56 | Inhibition of [3H]paroxetine binding to rat serotonin transporter | 15743177 |
| Sodium-dependent dopamine transporter | Ki | = | 4100.0 | nM | 5.39 | Inhibition of [3H]WIN-35428 binding to rat dopamine transporter | 15743177 |
| Mu-type opioid receptor | Ki | = | 4410.0 | nM | 5.36 | Inhibition of [3H]DAMGO binding to mu-opioid receptor | 15743177 |
| Sodium-dependent dopamine transporter | IC50 | = | 26900.0 | nM | 4.57 | Inhibition of [3H]-DA uptake in rat brain | 15743177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743177 | 10.1021/jm0401614 | Sodium-dependent dopamine transporter | 2 |
| 15743177 | 10.1021/jm0401614 | Unchecked | 2 |
| 15743177 | 10.1021/jm0401614 | Sodium-dependent serotonin transporter | 1 |
| 15743177 | 10.1021/jm0401614 | Norepinephrine transporter | 1 |
| 15743177 | 10.1021/jm0401614 | Mu-type opioid receptor | 1 |
| 15743177 | 10.1021/jm0401614 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine