Compound Detail
CHEMBL322856
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Basic Information
| ChEMBL ID | CHEMBL322856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDCUMSARTHPFTE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
5.39
ALogP
4
HBA
0
HBD
38.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.41
Ki 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.44 | 6.44 | 366.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.34 | 6.34 | 455.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 6.12 | 6.12 | 756.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.39 | 5.39 | 4030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 3.93 | nM | 8.41 | Inhibitory concentration required to inhibit dopamine transporter DAT was determ... | 14711303 |
| Sodium-dependent serotonin transporter | Ki | = | 366.0 | nM | 6.44 | Binding affinity towards serotonin transporter 5-HTT was determined using [3H]pa... | 14711303 |
| Norepinephrine transporter | Ki | = | 455.0 | nM | 6.34 | Binding affinity towards norepinephrine transporter was determined using [3H]nis... | 14711303 |
| Norepinephrine transporter | IC50 | = | 756.0 | nM | 6.12 | Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine r... | 14711303 |
| Sodium-dependent serotonin transporter | IC50 | = | 4030.0 | nM | 5.39 | Inhibitory concentration required to inhibit serotonin transporter 5-HTT was det... | 14711303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711303 | 10.1021/jm030453p | Mus musculus | 14 |
| 14711303 | 10.1021/jm030453p | Rattus norvegicus | 4 |
| 14711303 | 10.1021/jm030453p | Norepinephrine transporter | 2 |
| 14711303 | 10.1021/jm030453p | Sodium-dependent serotonin transporter | 2 |
| 14711303 | 10.1021/jm030453p | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine