Compound Detail
CHEMBL290799
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O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL290799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRORTRSPMCSAOG-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
6.28
ALogP
4
HBA
0
HBD
55.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.92 | 8.6667 | 1.2 | 3 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.64 | 6.64 | 231.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.41 | 6.21 | 387.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 1.2 | nM | 8.92 | Affinity at rat dopamine transporter using [125I]RTI-55 displacement. | 12672246 |
| Sodium-dependent dopamine transporter | Ki | = | 1.2 | nM | 8.92 | Displacement of [125I]RTI55 from DAT in rat brain synaptosomes | 17127069 |
| Sodium-dependent dopamine transporter | Ki | = | 6.9 | nM | 8.16 | Inhibition of [3H]dopamine uptake via rat dopamine receptor. | 12672246 |
| Norepinephrine transporter | Ki | = | 231.0 | nM | 6.64 | Inhibition of [3H]norepinephrine uptake at the rat norepinephrine transporter. | 12672246 |
| Sodium-dependent serotonin transporter | Ki | = | 387.0 | nM | 6.41 | Affinity at rat serotonin transporter using [125I]RTI-55 displacement. | 12672246 |
| Sodium-dependent serotonin transporter | Ki | = | 387.0 | nM | 6.41 | Displacement of [125I]RTI55 from SERT in rat brain synaptosomes | 17127069 |
| Sodium-dependent serotonin transporter | Ki | = | 1560.0 | nM | 5.81 | Inhibition of [3H]5-HT uptake at the rat serotonin transporter. | 12672246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12672246 | 10.1021/jm020419v | Sodium-dependent dopamine transporter | 2 |
| 12672246 | 10.1021/jm020419v | Sodium-dependent serotonin transporter | 2 |
| 12672246 | 10.1021/jm020419v | Monoamine transporters; serotonin & dopamine | 2 |
| 12672246 | 10.1021/jm020419v | Norepinephrine transporter | 1 |
| 12672246 | 10.1021/jm020419v | Monoamine transporters; Norepinephrine & dopamine | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent dopamine transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent serotonin transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine