Compound Detail
CHEMBL2096874
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Basic Information
| ChEMBL ID | CHEMBL2096874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URXGPOFPBIBVGT-ZUPWUQBJSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
277.4
MW (Da)
4.42
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Ki 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.2 | 6.2 | 626.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 626.0 | nM | 6.2 | Displacement of [3H]nisoxetine from NET | 16279803 |
| Sodium-dependent dopamine transporter | IC50 | = | 690.0 | nM | 6.16 | Displacement of [3H]WIN-35428 from DAT | 16279803 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 1040.0 | nM | 5.98 | Displacement of [3H]nisoxetine from NET | 16279803 |
| Sodium-dependent serotonin transporter | Ki | = | 3700.0 | nM | 5.43 | Displacement of [3H]paroxetine from 5HTT | 16279803 |
| Sodium-dependent serotonin transporter | IC50 | = | 41000.0 | nM | 4.39 | Displacement of [3H]paroxetine from 5HTT | 16279803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16279803 | 10.1021/jm0582423 | Sodium-dependent noradrenaline transporter | 2 |
| 16279803 | 10.1021/jm0582423 | Sodium-dependent serotonin transporter | 2 |
| 16279803 | 10.1021/jm0582423 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine