Compound Detail
CHEMBL215988
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Basic Information
| ChEMBL ID | CHEMBL215988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXCAKGCIGZRYGJ-CHWSQXEVSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
359.2
MW (Da)
2.50
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.78 | 6.78 | 167.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.71 | 6.71 | 195.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.54 | 6.54 | 287.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.49 | 6.49 | 323.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.07 | 6.07 | 855.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 167.0 | nM | 6.78 | Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate | 16908151 |
| Sodium-dependent dopamine transporter | Ki | = | 195.0 | nM | 6.71 | Displacement of [3H]beta-CIT from DAT in rat caudate homogenate | 16908151 |
| Sodium-dependent serotonin transporter | Ki | = | 287.0 | nM | 6.54 | Displacement of [125I]RTI55 from human SERT expressed in COS1 cell membrane | 17446076 |
| Sodium-dependent dopamine transporter | Ki | = | 323.0 | nM | 6.49 | Displacement of [125I]RTI55 from human DAT expressed in COS1 cell membrane | 17446076 |
| Sodium-dependent noradrenaline transporter | Ki | = | 855.0 | nM | 6.07 | Displacement of [125I]RTI55 from human NET expressed in COS1 cell membrane | 17446076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16908151 | 10.1016/j.bmcl.2006.07.013 | Sodium-dependent serotonin transporter | 1 |
| 16908151 | 10.1016/j.bmcl.2006.07.013 | Sodium-dependent dopamine transporter | 1 |
| 16908151 | 10.1016/j.bmcl.2006.07.013 | Monoamine transporters; serotonin & dopamine | 1 |
| 16908151 | 10.1016/j.bmcl.2006.07.013 | Monoamine transporters; Norepinephrine & serotonin | 1 |
| 17446076 | 10.1016/j.bmc.2007.03.069 | Sodium-dependent dopamine transporter | 1 |
| 17446076 | 10.1016/j.bmc.2007.03.069 | Sodium-dependent serotonin transporter | 1 |
| 17446076 | 10.1016/j.bmc.2007.03.069 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine