Compound Detail
CHEMBL2310875
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Basic Information
| ChEMBL ID | CHEMBL2310875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXDZQIWCTXMQLS-GILXENHESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
401.6
MW (Da)
4.80
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Ki 2 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.91 | 6.91 | 122.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.87 | 5.87 | 1340.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.57 | 5.57 | 2680.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.35 | 5.35 | 4450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 122.0 | nM | 6.91 | Tested for the binding affinity towards Serotonin transporter in rat midbrain ti... | 12190324 |
| Sodium-dependent dopamine transporter | IC50 | = | 300.0 | nM | 6.52 | 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by disp... | 12190324 |
| Sodium-dependent serotonin transporter | IC50 | = | 1340.0 | nM | 5.87 | 50% Inhibition against Serotonin transporter in rat midbrain tissue by displacin... | 12190324 |
| Norepinephrine transporter | Ki | = | 2680.0 | nM | 5.57 | Tested for the binding affinity towards Norepinephrine transporter in rat cerebr... | 12190324 |
| Norepinephrine transporter | IC50 | = | 4450.0 | nM | 5.35 | 50% Inhibition against Norepinephrine transporter in rat cerebral cortex by disp... | 12190324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12190324 | 10.1021/jm020098n | Sodium-dependent serotonin transporter | 2 |
| 12190324 | 10.1021/jm020098n | Norepinephrine transporter | 2 |
| 12190324 | 10.1021/jm020098n | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine