Compound Detail
CHEMBL314878
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Basic Information
| ChEMBL ID | CHEMBL314878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAHQKXHPHSTOFJ-KNCVXQGMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
3.86
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 90.0 | nM | 7.05 | Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter | 9457247 |
| Sodium-dependent dopamine transporter | IC50 | = | 142.0 | nM | 6.85 | Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter | 9457247 |
| Norepinephrine transporter | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter | 9457247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9457247 | 10.1021/jm970669p | Sodium-dependent serotonin transporter | 1 |
| 9457247 | 10.1021/jm970669p | Sodium-dependent dopamine transporter | 1 |
| 9457247 | 10.1021/jm970669p | Norepinephrine transporter | 1 |
| 9457247 | 10.1021/jm970669p | Monoamine transporters; serotonin & dopamine | 1 |
| 9457247 | 10.1021/jm970669p | Monoamine transporters; Norepinephrine & serotonin | 1 |
Data from ChEMBL 36 via Core Engine