Compound Detail
CHEMBL598614
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Basic Information
| ChEMBL ID | CHEMBL598614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZVQFWATMTZJGK-URBRKQAFSA-N |
| Parent Compound | CHEMBL1198206 |
| Active Moiety | CHEMBL1198206 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.38
ALogP
3
HBA
2
HBD
35.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.85 | 8.555 | 1.4 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.79 | 5.79 | 1614.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 4.64 | 4.64 | 22834.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 1.4 | nM | 8.85 | Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells | 20131864 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 5.5 | nM | 8.26 | Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells | 20131864 |
| Sodium-dependent serotonin transporter | IC50 | = | 1614.0 | nM | 5.79 | Inhibition of serotonin uptake at human SERT expressed in human JAR cells | 20131864 |
| Sodium-dependent dopamine transporter | IC50 | = | 22834.0 | nM | 4.64 | Displacement of [3H]WIN-35428 from human DAT expressed in CHO cells | 20131864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20131864 | 10.1021/jm901559e | Rattus norvegicus | 3 |
| 20131864 | 10.1021/jm901559e | Sodium-dependent noradrenaline transporter | 2 |
| 20131864 | 10.1021/jm901559e | Unchecked | 2 |
| 20131864 | 10.1021/jm901559e | Sodium-dependent dopamine transporter | 2 |
| 20131864 | 10.1021/jm901559e | Sodium-dependent serotonin transporter | 1 |
| 20131864 | 10.1021/jm901559e | 5-hydroxytryptamine receptor 2B | 1 |
| 20131864 | 10.1021/jm901559e | D(2) dopamine receptor | 1 |
| 20131864 | 10.1021/jm901559e | 5-hydroxytryptamine receptor 6 | 1 |
Data from ChEMBL 36 via Core Engine