Compound Detail
CHEMBL544266
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Basic Information
| ChEMBL ID | CHEMBL544266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QICQDZXGZOVTEF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL296602 |
| Active Moiety | CHEMBL296602 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
292.2
MW (Da)
4.79
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | IC50 | 9.59 | 8.935 | 0.3 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 9.36 | 9.34 | 0.4 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 9.0 | 8.35 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | IC50 | = | 0.26 | nM | 9.59 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent serotonin transporter | IC50 | = | 0.44 | nM | 9.36 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent serotonin transporter | IC50 | = | 0.48 | nM | 9.32 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 0.99 | nM | 9.0 | Inhibition of dopamine uptake in rat synaptosomal fraction | 2999402 |
| Norepinephrine transporter | IC50 | = | 5.2 | nM | 8.28 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 20.0 | nM | 7.7 | 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 |
| 35253435 | 10.1021/acs.jmedchem.1c01845 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine