Compound Detail
CHEMBL209651
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O=[N+]([O-])c1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
Basic Information
| ChEMBL ID | CHEMBL209651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEFZKRWCBHMIDQ-ISKFKSNPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
5.06
ALogP
4
HBA
1
HBD
64.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.22 | 7.205 | 59.9 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.19 | 7.19 | 64.6 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 7.09 | 7.09 | 81.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 59.9 | nM | 7.22 | Inhibition of DAT-mediated [3H]DA uptake in rat striatum | 16821783 |
| Sodium-dependent serotonin transporter | Ki | = | 64.6 | nM | 7.19 | Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex | 16821783 |
| Sodium-dependent dopamine transporter | Ki | = | 64.6 | nM | 7.19 | Inhibition of [3H]WIN-35428 binding to rat striatum DAT | 16821783 |
| Norepinephrine transporter | Ki | = | 81.6 | nM | 7.09 | Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex | 16821783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821783 | 10.1021/jm0601699 | Sodium-dependent dopamine transporter | 2 |
| 16821783 | 10.1021/jm0601699 | Monoamine transporters; Norepinephrine & serotonin | 1 |
| 16821783 | 10.1021/jm0601699 | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 16821783 | 10.1021/jm0601699 | Monoamine transporters; serotonin & dopamine | 1 |
| 16821783 | 10.1021/jm0601699 | Norepinephrine transporter | 1 |
| 16821783 | 10.1021/jm0601699 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine