Compound Detail
CHEMBL294733
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Basic Information
| ChEMBL ID | CHEMBL294733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDTWDHOANPFJQI-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
4.09
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.05 | 8.05 | 8.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.45 | 7.45 | 35.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.41 | 7.41 | 38.6 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.87 | 5.87 | 1360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 8.83 | nM | 8.05 | Binding affinity to dopamine transporter in membranes of cells selectively expre... | 15080991 |
| Sodium-dependent dopamine transporter | Ki | = | 9.59 | nM | 8.02 | Binding affinity to dopamine transporter (DAT) in rat forebrain tissue | 15080991 |
| Sodium-dependent serotonin transporter | Ki | = | 35.2 | nM | 7.45 | Binding affinity to serotonin transporter (SERT) in rat forebrain tissue | 15080991 |
| Sodium-dependent serotonin transporter | Ki | = | 38.6 | nM | 7.41 | Binding affinity to serotonin transporter (SERT) in membranes of cells selective... | 15080991 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1360.0 | nM | 5.87 | Binding affinity to norepinephrine (NE) transporter in membranes of cells select... | 15080991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15080991 | 10.1016/j.bmcl.2004.02.043 | Sodium-dependent dopamine transporter | 2 |
| 15080991 | 10.1016/j.bmcl.2004.02.043 | Sodium-dependent serotonin transporter | 2 |
| 15080991 | 10.1016/j.bmcl.2004.02.043 | Monoamine transporters; serotonin & dopamine | 2 |
| 15080991 | 10.1016/j.bmcl.2004.02.043 | Serotonin and norepinephrine transporters (SERT/NET) | 2 |
| 15080991 | 10.1016/j.bmcl.2004.02.043 | Norepinephrine transporter | 1 |
| 15080991 | 10.1016/j.bmcl.2004.02.043 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine