Compound Detail
CHEMBL214574
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CN1C2CCC1[C@@H](COC(=O)CCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL214574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISHZMODEJXNZNN-CUCXNEOWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
6.40
ALogP
6
HBA
0
HBD
81.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.4 | 7.4 | 39.9 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 6.15 | 6.15 | 708.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.67 | 5.67 | 2130.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.42 | 5.42 | 3780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 39.9 | nM | 7.4 | Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain | 17034144 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 708.0 | nM | 6.15 | Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain | 17034144 |
| Norepinephrine transporter | Ki | = | 2130.0 | nM | 5.67 | Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain | 17034144 |
| Sodium-dependent serotonin transporter | Ki | = | 3780.0 | nM | 5.42 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain | 17034144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034144 | 10.1021/jm060762q | Sodium-dependent dopamine transporter | 1 |
| 17034144 | 10.1021/jm060762q | Sodium-dependent serotonin transporter | 1 |
| 17034144 | 10.1021/jm060762q | Norepinephrine transporter | 1 |
| 17034144 | 10.1021/jm060762q | Muscarinic acetylcholine receptor M1 | 1 |
| 17034144 | 10.1021/jm060762q | Monoamine transporters; serotonin & dopamine | 1 |
| 17034144 | 10.1021/jm060762q | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 17034144 | 10.1021/jm060762q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine