Compound Detail
CHEMBL3085029
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Basic Information
| ChEMBL ID | CHEMBL3085029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGVRYGYKGFIQTL-NUNAXRQHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
5.44
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.68
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.67 | 7.67 | 21.5 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 6.34 | 6.34 | 454.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.58 | 5.58 | 2640.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.54 | 5.54 | 2920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 21.5 | nM | 7.67 | Displacement of [3H]WIN-from DAT in rat brain membrane | 16213721 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 454.0 | nM | 6.34 | Displacement of [3H]pirenzepine from Muscarinic receptor M1 | 16213721 |
| Sodium-dependent serotonin transporter | Ki | = | 2640.0 | nM | 5.58 | Displacement of [3H]citalopram from SERT | 16213721 |
| Sodium-dependent noradrenaline transporter | Ki | = | 2920.0 | nM | 5.54 | Displacement of [3H]nisoxetine from NET | 16213721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16213721 | 10.1016/j.bmcl.2005.08.111 | Unchecked | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine