Compound Detail
CHEMBL239079
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Basic Information
| ChEMBL ID | CHEMBL239079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGVAYDIHTPWEKS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
354.9
MW (Da)
4.48
ALogP
4
HBA
1
HBD
38.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.01 | 7.01 | 97.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.07 | 6.07 | 847.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.03 | nM | 10.52 | Displacement of [125I]5-iodo-2-[[2,2-[(dimethylamino)methyl]phenyl]thio]benzyl a... | 18052090 |
| Sodium-dependent noradrenaline transporter | Ki | = | 97.0 | nM | 7.01 | Displacement of [125I]iodonisoxetine from NET expressed in LLCPK1 cells | 18052090 |
| Sodium-dependent dopamine transporter | Ki | = | 847.0 | nM | 6.07 | Displacement of [125I]N-(3'-iodopropen-2'yl)-2-beta-carbomethoxy-3-beta-(4-chlor... | 18052090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18052090 | 10.1021/jm070685e | Brain | 2 |
| 18052090 | 10.1021/jm070685e | Hypothalamus | 2 |
| 18052090 | 10.1021/jm070685e | Nucleic Acid | 2 |
| 18052090 | 10.1021/jm070685e | Sodium-dependent dopamine transporter | 1 |
| 18052090 | 10.1021/jm070685e | Sodium-dependent serotonin transporter | 1 |
| 18052090 | 10.1021/jm070685e | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine