Compound Detail
CHEMBL408192
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Basic Information
| ChEMBL ID | CHEMBL408192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REYDHEVFSZYDKB-BDYUSTAISA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
412.6
MW (Da)
5.18
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.74
Ki 2 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.74 | 7.695 | 18.4 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.74 | 7.695 | 18.4 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.06 | 5.06 | 8650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 18.4 | nM | 7.74 | Concentration required to inhibit [3H]DA (dopamine) uptake into rat striatal syn... | 15456254 |
| Sodium-dependent dopamine transporter | Ki | = | 18.4 | nM | 7.74 | Inhibition of [3H]dopamine uptake in DAT in rat striatum | 18249549 |
| Sodium-dependent dopamine transporter | IC50 | = | 22.5 | nM | 7.65 | Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum | 15456254 |
| Sodium-dependent dopamine transporter | Ki | = | 22.5 | nM | 7.65 | Displacement of [3H]WIN-from DAT in rat striatum | 18249549 |
| Sodium-dependent serotonin transporter | IC50 | = | 8650.0 | nM | 5.06 | Inhibition of [3H]citalopram binding to serotonin transporter of rat cerebral co... | 15456254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456254 | 10.1021/jm049796t | Sodium-dependent dopamine transporter | 3 |
| 18249549 | 10.1016/j.bmc.2008.01.009 | Sodium-dependent dopamine transporter | 2 |
| 15456254 | 10.1021/jm049796t | Sodium-dependent serotonin transporter | 1 |
| 15456254 | 10.1021/jm049796t | Norepinephrine transporter | 1 |
| 15456254 | 10.1021/jm049796t | No relevant target | 1 |
| 15456254 | 10.1021/jm049796t | Monoamine transporters; serotonin & dopamine | 1 |
| 15456254 | 10.1021/jm049796t | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine