Compound Detail
CHEMBL554610
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Basic Information
| ChEMBL ID | CHEMBL554610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIYIJTYZUSJMJU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195452 |
| Active Moiety | CHEMBL1195452 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.8
MW (Da)
5.15
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.80
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 4.2 | nM | 8.38 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Norepinephrine transporter | IC50 | = | 25.0 | nM | 7.6 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of dopamine uptake in rat synaptosomal fraction | 2999402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent serotonin transporter | 2 |
| 2999402 | 10.1021/jm00150a012 | Mus musculus | 1 |
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent dopamine transporter | 1 |
| 2999402 | 10.1021/jm00150a012 | Norepinephrine transporter | 1 |
Data from ChEMBL 36 via Core Engine