Compound Detail
CHEMBL396082
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Basic Information
| ChEMBL ID | CHEMBL396082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGGSNXQBFWAFCC-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
252.3
MW (Da)
3.95
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.39 | 5.31 | 4100.0 | 3 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 4.58 | 4.495 | 26000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 4100.0 | nM | 5.39 | Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane | 17446076 |
| Sodium-dependent dopamine transporter | Ki | = | 4168.69 | nM | 5.38 | Inhibition of human DAT expressed in COS1 cells | 17517511 |
| Sodium-dependent dopamine transporter | Ki | = | 7000.0 | nM | 5.16 | Inhibition of [3H]DA uptake in human DAT expressed in COS1 cell membrane | 17446076 |
| Sodium-dependent noradrenaline transporter | Ki | = | 26000.0 | nM | 4.58 | Inhibition of [3H]DA uptake in human NET expressed in COS1 cell membrane | 17446076 |
| Sodium-dependent noradrenaline transporter | Ki | = | 39000.0 | nM | 4.41 | Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane | 17446076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17446076 | 10.1016/j.bmc.2007.03.069 | Sodium-dependent dopamine transporter | 2 |
| 17446076 | 10.1016/j.bmc.2007.03.069 | Sodium-dependent serotonin transporter | 2 |
| 17446076 | 10.1016/j.bmc.2007.03.069 | Sodium-dependent noradrenaline transporter | 2 |
| 17517511 | 10.1016/j.bmc.2007.05.015 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine