Compound Detail
CHEMBL3323174
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Basic Information
| ChEMBL ID | CHEMBL3323174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DELHGKQNJWIBFE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
4.49
ALogP
3
HBA
0
HBD
12.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 5.0 | nM | 8.3 | Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1... | 25050161 |
| Sodium-dependent serotonin transporter | IC50 | = | 5.3 | nM | 8.28 | Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after ... | 25050161 |
| Sodium-dependent dopamine transporter | IC50 | = | 9.0 | nM | 8.05 | Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1... | 25050161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25050161 | 10.1021/ml500053b | Sodium-dependent noradrenaline transporter | 1 |
| 25050161 | 10.1021/ml500053b | Sodium-dependent dopamine transporter | 1 |
| 25050161 | 10.1021/ml500053b | Sodium-dependent serotonin transporter | 1 |
| 25050161 | 10.1021/ml500053b | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine