Compound Detail
CHEMBL554433
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Basic Information
| ChEMBL ID | CHEMBL554433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTDUITIECWAOFD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195384 |
| Active Moiety | CHEMBL1195384 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
3.96
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 8.21 | 7.845 | 6.2 | 2 |
| Norepinephrine transporter CHEMBL304 | IC50 | 7.62 | 7.31 | 24.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.6 | 6.55 | 250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 6.2 | nM | 8.21 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Norepinephrine transporter | IC50 | = | 24.0 | nM | 7.62 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent serotonin transporter | IC50 | = | 33.0 | nM | 7.48 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Norepinephrine transporter | IC50 | = | 100.0 | nM | 7.0 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 250.0 | nM | 6.6 | Inhibition of dopamine uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 320.0 | nM | 6.5 | Inhibition of dopamine uptake in rat synaptosomal fraction | 2999402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent serotonin transporter | 4 |
| 2999402 | 10.1021/jm00150a012 | Mus musculus | 2 |
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent dopamine transporter | 2 |
| 2999402 | 10.1021/jm00150a012 | Norepinephrine transporter | 2 |
Data from ChEMBL 36 via Core Engine