Compound Detail
CHEMBL87616
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Basic Information
| ChEMBL ID | CHEMBL87616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAHQKXHPHSTOFJ-BEVRRMAYSA-N |
3
Targets
6
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 6 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.72 | 7.02 | 19.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.39 | 6.235 | 403.0 | 2 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.7 | 5.065 | 1990.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 19.0 | nM | 7.72 | Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter | 9457247 |
| Sodium-dependent dopamine transporter | IC50 | = | 403.0 | nM | 6.39 | Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter | 9457247 |
| Sodium-dependent serotonin transporter | IC50 | = | 480.0 | nM | 6.32 | Inhibition of [3H]paroxetine (0.2 nM) binding to 5-HT transporter | 9457247 |
| Sodium-dependent dopamine transporter | IC50 | = | 835.0 | nM | 6.08 | Displacement of [3H]WIN-35428(0.5 nM) from Dopamine transporter | 9457247 |
| Norepinephrine transporter | IC50 | = | 1990.0 | nM | 5.7 | Inhibition of [3H]nisoxetine (0.5 nM) binding to Noradrenaline transporter | 9457247 |
| Norepinephrine transporter | IC50 | = | 37400.0 | nM | 4.43 | 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 | 2 |
| 9457247 | 10.1021/jm970669p | Sodium-dependent dopamine transporter | 2 |
| 9457247 | 10.1021/jm970669p | Norepinephrine transporter | 2 |
| 9457247 | 10.1021/jm970669p | Monoamine transporters; serotonin & dopamine | 2 |
| 9457247 | 10.1021/jm970669p | Monoamine transporters; Norepinephrine & serotonin | 2 |
Data from ChEMBL 36 via Core Engine