Compound Detail
CHEMBL2112516
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O=C(Oc1ccccc1)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2
Basic Information
| ChEMBL ID | CHEMBL2112516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LACZVLCDJOLAFU-LWXYIGGYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
5.19
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.76 | 6.76 | 175.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.5 | 5.5 | 3170.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.35 | 5.35 | 4440.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 5.07 | 5.07 | 8430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 175.0 | nM | 6.76 | Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane | 15149693 |
| Norepinephrine transporter | Ki | = | 3170.0 | nM | 5.5 | Displacement of [3H]-nisoxatine from norepinephrine transporter of rat brain mem... | 15149693 |
| Sodium-dependent serotonin transporter | Ki | = | 4440.0 | nM | 5.35 | Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane | 15149693 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 8430.0 | nM | 5.07 | Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 of rat... | 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