Compound Detail
CHEMBL449047
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Basic Information
| ChEMBL ID | CHEMBL449047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHRDEWSZTRJWJB-BTXUNPJVSA-N |
| Parent Compound | CHEMBL1186091 |
| Active Moiety | CHEMBL1186091 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
259.8
MW (Da)
3.54
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.75
IC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 3.6 | nM | 8.44 | Displacement of [3H]WIN-35428 from dopamine transporter | 18434164 |
| Sodium-dependent serotonin transporter | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]paroxetine from serotonin transporter | 18434164 |
| Sodium-dependent noradrenaline transporter | Ki | = | 75.0 | nM | 7.12 | Displacement of [3H]nisoxetine from norepinephrine transporter | 18434164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18434164 | 10.1016/j.bmc.2008.04.008 | Sodium-dependent dopamine transporter | 1 |
| 18434164 | 10.1016/j.bmc.2008.04.008 | Sodium-dependent noradrenaline transporter | 1 |
| 18434164 | 10.1016/j.bmc.2008.04.008 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine