Compound Detail
CHEMBL576622
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Basic Information
| ChEMBL ID | CHEMBL576622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSLDIWPVDFGUNH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
281.8
MW (Da)
4.47
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Ki 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.5 | 5.5 | 3190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 69.0 | nM | 7.16 | Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells | 19821577 |
| Sodium-dependent dopamine transporter | Ki | = | 350.0 | nM | 6.46 | Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells | 19821577 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 400.0 | nM | 6.4 | Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells | 19821577 |
| Sodium-dependent noradrenaline transporter | Ki | = | 3190.0 | nM | 5.5 | Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells | 19821577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19821577 | 10.1021/jm901189z | Rattus norvegicus | 22 |
| 19821577 | 10.1021/jm901189z | Mus musculus | 4 |
| 19821577 | 10.1021/jm901189z | Sodium-dependent noradrenaline transporter | 2 |
| 19821577 | 10.1021/jm901189z | Sodium-dependent dopamine transporter | 2 |
| 19821577 | 10.1021/jm901189z | Sodium-dependent serotonin transporter | 2 |
Data from ChEMBL 36 via Core Engine