Compound Detail
CHEMBL331799
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Basic Information
| ChEMBL ID | CHEMBL331799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PORDAYLSLHLTRQ-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
265.4
MW (Da)
4.19
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Ki 3 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.58 | 6.58 | 266.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 4.9 | nM | 8.31 | Displacement of [3H]-citalopram from Serotonin transporter | 12951108 |
| Sodium-dependent dopamine transporter | Ki | = | 25.0 | nM | 7.6 | Displacement of [3H]WIN-35428 from Dopamine transporter | 12951108 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 45.0 | nM | 7.35 | In vitro inhibition of [3H]NE re-uptake into synaptosome | 12951108 |
| Sodium-dependent serotonin transporter | IC50 | = | 50.0 | nM | 7.3 | In vitro ability of compound to inhibit 5-HT re-uptake of radiolabeled [3H]-trit... | 12951108 |
| Sodium-dependent dopamine transporter | IC50 | = | 87.0 | nM | 7.06 | In vitro inhibition of DA re-uptake into synaptosome | 12951108 |
| Sodium-dependent noradrenaline transporter | Ki | = | 266.0 | nM | 6.58 | Displacement of [3H]-Nisoxetine from norepinephrine transporter | 12951108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12951108 | 10.1016/s0960-894x(03)00660-7 | Sodium-dependent serotonin transporter | 3 |
| 12951108 | 10.1016/s0960-894x(03)00660-7 | Sodium-dependent dopamine transporter | 3 |
| 12951108 | 10.1016/s0960-894x(03)00660-7 | Sodium-dependent noradrenaline transporter | 3 |
Data from ChEMBL 36 via Core Engine