Compound Detail
CHEMBL461707
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Basic Information
| ChEMBL ID | CHEMBL461707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NESUISGAACOCQG-ZEECNFPPSA-N |
| Parent Compound | CHEMBL1186414 |
| Active Moiety | CHEMBL1186414 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
322.9
MW (Da)
3.02
ALogP
3
HBA
2
HBD
35.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Ki 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.87 | 6.87 | 135.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.57 | 5.57 | 2669.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]nisoxetine from human norepinephrine transporter expressed i... | 18557608 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 25.0 | nM | 7.6 | Inhibition of norepinephrine uptake at human norepinephrine transporter expresse... | 18557608 |
| Sodium-dependent dopamine transporter | Ki | = | 135.0 | nM | 6.87 | Displacement of [3H]WIN-35428 from human recombinant dopamine transporter expres... | 18557608 |
| Sodium-dependent serotonin transporter | IC50 | = | 2669.0 | nM | 5.57 | Inhibition of 5HT uptake at human SERT expressed in human JAR cells | 18557608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18557608 | 10.1021/jm8002262 | Sodium-dependent noradrenaline transporter | 2 |
| 18557608 | 10.1021/jm8002262 | Sodium-dependent serotonin transporter | 1 |
| 18557608 | 10.1021/jm8002262 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine