Compound Detail
CHEMBL537996
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Basic Information
| ChEMBL ID | CHEMBL537996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSBSWMCGYNESAQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL300019 |
| Active Moiety | CHEMBL300019 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
322.2
MW (Da)
4.80
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 0.53 | nM | 9.28 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 19.0 | nM | 7.72 | Inhibition of dopamine uptake in rat synaptosomal fraction | 2999402 |
| Norepinephrine transporter | IC50 | = | 19.0 | nM | 7.72 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2999402 | 10.1021/jm00150a012 | Mus musculus | 2 |
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent dopamine transporter | 1 |
| 2999402 | 10.1021/jm00150a012 | Norepinephrine transporter | 1 |
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine