Compound Detail
CHEMBL325826
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Basic Information
| ChEMBL ID | CHEMBL325826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVLOMLBAVRLZPH-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
6.28
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.65
IC50 1 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.65 | 7.65 | 22.4 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.65 | 7.65 | 22.3 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.31 | 7.31 | 48.5 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.51 | 5.51 | 3060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 22.3 | nM | 7.65 | Compound was tested for inhibition of [3H]dopamine uptake (DAUI) in rat synaptos... | 15189035 |
| Sodium-dependent dopamine transporter | Ki | = | 22.39 | nM | 7.65 | Ability of compound to inhibit dopamine uptake of receptor was determined | 15808487 |
| Sodium-dependent dopamine transporter | Ki | = | 48.5 | nM | 7.31 | Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacem... | 15189035 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 390.0 | nM | 6.41 | Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displ... | 15189035 |
| Sodium-dependent serotonin transporter | Ki | = | 1300.0 | nM | 5.89 | Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displa... | 15189035 |
| Norepinephrine transporter | Ki | = | 3060.0 | nM | 5.51 | Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brai... | 15189035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189035 | 10.1021/jm030646c | Sodium-dependent dopamine transporter | 1 |
| 15189035 | 10.1021/jm030646c | Sodium-dependent serotonin transporter | 1 |
| 15189035 | 10.1021/jm030646c | Norepinephrine transporter | 1 |
| 15189035 | 10.1021/jm030646c | Muscarinic acetylcholine receptor M1 | 1 |
| 15189035 | 10.1021/jm030646c | Rattus norvegicus | 1 |
| 15189035 | 10.1021/jm030646c | Monoamine transporters; serotonin & dopamine | 1 |
| 15189035 | 10.1021/jm030646c | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 15189035 | 10.1021/jm030646c | Unchecked | 1 |
| 15189035 | 10.1021/jm030646c | No relevant target | 1 |
| 15808487 | 10.1016/j.bmcl.2005.02.012 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine