Compound Detail
CHEMBL219540
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Basic Information
| ChEMBL ID | CHEMBL219540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYNBYQDXVFMDGE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
2.50
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.43
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.43 | 6.43 | 370.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 190.0 | nM | 6.72 | Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells | 17228864 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 220.0 | nM | 6.66 | Inhibition of [3H]NE uptake into human NET expressing HEK293 cells | 17228864 |
| Sodium-dependent dopamine transporter | Ki | = | 370.0 | nM | 6.43 | Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells | 17228864 |
| Sodium-dependent noradrenaline transporter | Ki | = | 2700.0 | nM | 5.57 | Displacement of [125I]RTI-55 from human NET expressing HEK293 cells | 17228864 |
| Sodium-dependent serotonin transporter | Ki | = | 7800.0 | nM | 5.11 | Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells | 17228864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17228864 | 10.1021/jm0608614 | Sodium-dependent dopamine transporter | 2 |
| 17228864 | 10.1021/jm0608614 | Sodium-dependent serotonin transporter | 2 |
| 17228864 | 10.1021/jm0608614 | Sodium-dependent noradrenaline transporter | 2 |
| 17228864 | 10.1021/jm0608614 | Monoamine transporters; Norepinephrine & dopamine | 2 |
Data from ChEMBL 36 via Core Engine