Compound Detail
CHEMBL124219
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Basic Information
| ChEMBL ID | CHEMBL124219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKYXUFYHDWVXST-XIGZGLEXSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
321.5
MW (Da)
4.68
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Neuronal acetylcholine receptor CHEMBL2094110 | Ki | 5.88 | 5.88 | 1315.0 | 1 |
| Synaptic vesicular amine transporter CHEMBL1893 | Ki | 5.22 | 5.22 | 6060.0 | 1 |
| Synaptic vesicular amine transporter CHEMBL4828 | Ki | 5.19 | 5.19 | 6440.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 5.01 | 5.01 | 9750.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 110.0 | nM | 6.96 | Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes | 16905316 |
| Neuronal acetylcholine receptor | Ki | = | 1315.0 | nM | 5.88 | Evaluated for its binding affinity towards Nicotinic acetylcholine receptor in r... | 10479304 |
| Synaptic vesicular amine transporter | Ki | = | 6060.0 | nM | 5.22 | Binding affinity to VMAT2 receptor | 20036131 |
| Synaptic vesicular amine transporter | Ki | = | 6440.0 | nM | 5.19 | Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane | 16905316 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 9750.0 | nM | 5.01 | Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane | 16905316 |
| Sodium-dependent serotonin transporter | Ki | = | 19000.0 | nM | 4.72 | Inhibition of [3H]5-HT uptake at SERT in rat hippocampal synaptosomes | 16905316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479304 | 10.1021/jm990286m | Neuronal acetylcholine receptor | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Synaptic vesicular amine transporter | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Sodium-dependent dopamine transporter | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Sodium-dependent serotonin transporter | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Monoamine transporters; serotonin & dopamine | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Unchecked | 1 |
| 20036131 | 10.1016/j.bmc.2009.12.002 | Synaptic vesicular amine transporter | 1 |
Data from ChEMBL 36 via Core Engine