Compound Detail
CHEMBL456222
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Basic Information
| ChEMBL ID | CHEMBL456222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJDWTDSVCNJUGD-CHWSQXEVSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.27
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Ki 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.75 | 5.75 | 1774.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.75 | 5.75 | 1782.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 4.42 | 4.42 | 38440.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 4.29 | 4.29 | 51020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 20.0 | nM | 7.7 | Displacement of [125I]RTI55 from human SERT expressed in HEK cells | 19201198 |
| Sodium-dependent serotonin transporter | IC50 | = | 27.0 | nM | 7.57 | Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells | 19201198 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 1774.0 | nM | 5.75 | Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells | 19201198 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1782.0 | nM | 5.75 | Displacement of [125I]RTI55 from human NET expressed in HEK cells | 19201198 |
| Sodium-dependent dopamine transporter | IC50 | = | 38440.0 | nM | 4.42 | Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells | 19201198 |
| Sodium-dependent dopamine transporter | Ki | = | 51020.0 | nM | 4.29 | Displacement of [125I]RTI55 from human DAT expressed in HEK cells | 19201198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19201198 | 10.1016/j.bmc.2009.01.023 | Sodium-dependent dopamine transporter | 2 |
| 19201198 | 10.1016/j.bmc.2009.01.023 | Sodium-dependent serotonin transporter | 2 |
| 19201198 | 10.1016/j.bmc.2009.01.023 | Sodium-dependent noradrenaline transporter | 2 |
Data from ChEMBL 36 via Core Engine