Compound Detail
CHEMBL557413
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Basic Information
| ChEMBL ID | CHEMBL557413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZMQXPMPGACABB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1196567 |
| Active Moiety | CHEMBL1196567 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
318.5
MW (Da)
4.62
ALogP
2
HBA
1
HBD
17.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 300.0 | nM | 6.52 | Inhibition of uptake of dopamine (DA) rat brain striatum | 7452682 |
| Sodium-dependent serotonin transporter | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of uptake of 5-HT in rat brain cortex | 7452682 |
| Norepinephrine transporter | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of uptake of noradrenaline in rat brain hypothalamus | 7452682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7452682 | 10.1021/jm00186a005 | Sodium-dependent serotonin transporter | 2 |
| 7452682 | 10.1021/jm00186a005 | Norepinephrine transporter | 1 |
| 7452682 | 10.1021/jm00186a005 | Sodium-dependent dopamine transporter | 1 |
| 7452682 | 10.1021/jm00186a005 | Mus musculus | 1 |
| 7452682 | 10.1021/jm00186a005 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine