Compound Detail
CHEMBL122425
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Basic Information
| ChEMBL ID | CHEMBL122425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGMGOJAMKUNERH-LEWJYISDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
321.5
MW (Da)
4.75
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor CHEMBL2094110 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.62 | 6.62 | 238.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.8 | 5.8 | 1570.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor | Ki | = | 110.0 | nM | 6.96 | Evaluated for its binding affinity towards Nicotinic acetylcholine receptor in r... | 10479304 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 238.0 | nM | 6.62 | Inhibition of [3H]dofetilide binding to human ERG expressed in HEK293 cell membr... | 27524311 |
| Sodium-dependent dopamine transporter | Ki | = | 1570.0 | nM | 5.8 | Inhibition of DAT in rat striatal synaptosomes assessed as reduction in [3H]DA u... | 27524311 |
| Sodium-dependent serotonin transporter | Ki | = | 3600.0 | nM | 5.44 | Inhibition of SERT in rat striatal synaptosomes assessed as reduction in [3H]5-H... | 27524311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479304 | 10.1021/jm990286m | Neuronal acetylcholine receptor | 1 |
| 27524311 | 10.1016/j.bmcl.2016.08.001 | Sodium-dependent dopamine transporter | 1 |
| 27524311 | 10.1016/j.bmcl.2016.08.001 | Sodium-dependent serotonin transporter | 1 |
| 27524311 | 10.1016/j.bmcl.2016.08.001 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine