Compound Detail
CHEMBL53837
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Basic Information
| ChEMBL ID | CHEMBL53837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJBOEJSDTQYWJJ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
5.14
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.77
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 8.8 | 8.75 | 1.6 | 2 |
| Norepinephrine transporter CHEMBL304 | IC50 | 8.52 | 8.16 | 3.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.0 | 7.91 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 1.6 | nM | 8.8 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent serotonin transporter | IC50 | = | 2.0 | nM | 8.7 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Norepinephrine transporter | IC50 | = | 3.0 | nM | 8.52 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 10.0 | nM | 8.0 | Inhibition of dopamine uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 15.0 | nM | 7.82 | Inhibition of dopamine uptake in rat synaptosomal fraction | 2999402 |
| Norepinephrine transporter | IC50 | = | 16.0 | nM | 7.8 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2999402 | 10.1021/jm00150a012 | Mus musculus | 4 |
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent dopamine transporter | 2 |
| 2999402 | 10.1021/jm00150a012 | Norepinephrine transporter | 2 |
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent serotonin transporter | 2 |
Data from ChEMBL 36 via Core Engine