Compound Detail
CHEMBL246388
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Basic Information
| ChEMBL ID | CHEMBL246388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFEHSKWKBMZDQP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
3.57
ALogP
3
HBA
1
HBD
38.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.3 | 6.3 | 503.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.29 | 6.29 | 518.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.91 | 5.91 | 1245.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.55 | 5.55 | 2790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 7.01 | nM | 8.15 | Displacement of [3H]paroxetine from SERT in rat brain | 17658253 |
| Sodium-dependent serotonin transporter | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells | 19926484 |
| Sodium-dependent dopamine transporter | Ki | = | 503.0 | nM | 6.3 | Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells | 19926484 |
| Norepinephrine transporter | Ki | = | 518.0 | nM | 6.29 | Displacement of [3H]nisoxetine from NET in rat brain | 17658253 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1245.0 | nM | 5.91 | Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells | 19926484 |
| Sodium-dependent dopamine transporter | Ki | = | 2790.0 | nM | 5.55 | Displacement of [3H]WIN-35428 from DAT in rat brain | 17658253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17658253 | 10.1016/j.bmcl.2007.02.082 | Sodium-dependent serotonin transporter | 1 |
| 17658253 | 10.1016/j.bmcl.2007.02.082 | Sodium-dependent dopamine transporter | 1 |
| 17658253 | 10.1016/j.bmcl.2007.02.082 | Norepinephrine transporter | 1 |
| 19926484 | 10.1016/j.bmc.2009.10.062 | Sodium-dependent serotonin transporter | 1 |
| 19926484 | 10.1016/j.bmc.2009.10.062 | Sodium-dependent noradrenaline transporter | 1 |
| 19926484 | 10.1016/j.bmc.2009.10.062 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine