Compound Detail
CHEMBL87739
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Basic Information
| ChEMBL ID | CHEMBL87739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOGDHAKOMBZIIJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
339.5
MW (Da)
5.28
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.74
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.5
Ki 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.01 | 7.01 | 97.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 97.0 | nM | 7.01 | Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex ... | 8691453 |
| Sodium-dependent dopamine transporter | IC50 | = | 320.0 | nM | 6.5 | Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes | 8691453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691453 | 10.1021/jm9600508 | Sodium-dependent serotonin transporter | 1 |
| 8691453 | 10.1021/jm9600508 | Sodium-dependent dopamine transporter | 1 |
| 8691453 | 10.1021/jm9600508 | Norepinephrine transporter | 1 |
| 8691453 | 10.1021/jm9600508 | Monoamine transporters; serotonin & dopamine | 1 |
| 8691453 | 10.1021/jm9600508 | Monoamine transporters; Norepinephrine & serotonin | 1 |
| 8691453 | 10.1021/jm9600508 | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine