Compound Detail
CHEMBL2112514
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CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCCc1ccccc1)C2
Basic Information
| ChEMBL ID | CHEMBL2112514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRIBXSJXKXOFEM-WKTGJHSFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
5.71
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 5.46 | 5.46 | 3480.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.25 | 5.25 | 5690.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.1 | 5.1 | 7960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 171.0 | nM | 6.77 | Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane | 15149693 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 3480.0 | nM | 5.46 | Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat... | 15149693 |
| Norepinephrine transporter | Ki | = | 5690.0 | nM | 5.25 | Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain mem... | 15149693 |
| Sodium-dependent serotonin transporter | Ki | = | 7960.0 | nM | 5.1 | 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