Compound Detail
CHEMBL2112513
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CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)Oc1ccccc1)C2
Basic Information
| ChEMBL ID | CHEMBL2112513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIDNAYRQMWUUJP-YAXNMNFJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
5.53
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.97 | 6.97 | 107.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 6.26 | 6.26 | 552.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.86 | 5.86 | 1370.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.43 | 5.43 | 3730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 107.0 | nM | 6.97 | Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane | 15149693 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 552.0 | nM | 6.26 | Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat... | 15149693 |
| Norepinephrine transporter | Ki | = | 1370.0 | nM | 5.86 | Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain mem... | 15149693 |
| Sodium-dependent serotonin transporter | Ki | = | 3730.0 | nM | 5.43 | Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane | 15149693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149693 | 10.1016/j.bmcl.2004.03.075 | Sodium-dependent dopamine transporter | 1 |
| 15149693 | 10.1016/j.bmcl.2004.03.075 | Sodium-dependent serotonin transporter | 1 |
| 15149693 | 10.1016/j.bmcl.2004.03.075 | Norepinephrine transporter | 1 |
| 15149693 | 10.1016/j.bmcl.2004.03.075 | Muscarinic acetylcholine receptor M1 | 1 |
| 15149693 | 10.1016/j.bmcl.2004.03.075 | Monoamine transporters; serotonin & dopamine | 1 |
| 15149693 | 10.1016/j.bmcl.2004.03.075 | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 15149693 | 10.1016/j.bmcl.2004.03.075 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine