Compound Detail
CHEMBL3085023
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Basic Information
| ChEMBL ID | CHEMBL3085023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEBMLCCWWGKBJP-WKCHPHFGSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
3.60
ALogP
3
HBA
2
HBD
41.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.9 | 7.9 | 12.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.9 | 7.9 | 12.5 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.68 | 5.68 | 2110.0 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.45 | 5.45 | 3550.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 4.96 | 4.96 | 10900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 12.5 | nM | 7.9 | Displacement of [3H]WIN-from DAT in rat brain membrane | 16213721 |
| Sodium-dependent dopamine transporter | Ki | = | 12.5 | nM | 7.9 | Inhibition of DAT | 21146989 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 2110.0 | nM | 5.68 | Displacement of [3H]pirenzepine from Muscarinic receptor M1 | 16213721 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 2110.0 | nM | 5.68 | Inhibition of muscarinic M1 receptor | 21146989 |
| Sodium-dependent noradrenaline transporter | Ki | = | 3550.0 | nM | 5.45 | Displacement of [3H]nisoxetine from NET | 16213721 |
| Sodium-dependent serotonin transporter | Ki | = | 10900.0 | nM | 4.96 | Displacement of [3H]citalopram from SERT | 16213721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16213721 | 10.1016/j.bmcl.2005.08.111 | Unchecked | 3 |
| 21146989 | 10.1016/j.bmcl.2010.11.075 | Unchecked | 2 |
| 16213721 | 10.1016/j.bmcl.2005.08.111 | Sodium-dependent dopamine transporter | 1 |
| 16213721 | 10.1016/j.bmcl.2005.08.111 | Sodium-dependent serotonin transporter | 1 |
| 16213721 | 10.1016/j.bmcl.2005.08.111 | Sodium-dependent noradrenaline transporter | 1 |
| 16213721 | 10.1016/j.bmcl.2005.08.111 | Muscarinic acetylcholine receptor M1 | 1 |
| 21146989 | 10.1016/j.bmcl.2010.11.075 | Muscarinic acetylcholine receptor M1 | 1 |
| 21146989 | 10.1016/j.bmcl.2010.11.075 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine