Compound Detail
CHEMBL217022
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CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)N2C
Basic Information
| ChEMBL ID | CHEMBL217022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFAGOELXJWLULR-QZNJRLLKSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
5.51
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.84
IC50 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.84 | 7.84 | 14.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.81 | 5.81 | 1560.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 5.51 | 5.51 | 3060.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.47 | 5.47 | 3350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 1.52 | nM | 8.82 | Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat brain | 17034144 |
| Sodium-dependent dopamine transporter | Ki | = | 14.6 | nM | 7.84 | Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain | 17034144 |
| Sodium-dependent serotonin transporter | Ki | = | 1560.0 | nM | 5.81 | Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain | 17034144 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 3060.0 | nM | 5.51 | Displacement of [3H]pirenzepine from M1 receptor in Sprague-Dawley rat brain | 17034144 |
| Norepinephrine transporter | Ki | = | 3350.0 | nM | 5.47 | Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain | 17034144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034144 | 10.1021/jm060762q | Sodium-dependent dopamine transporter | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine