Compound Detail
CHEMBL379716
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O[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccc2[nH]ccc2c1
Basic Information
| ChEMBL ID | CHEMBL379716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQKKLDHMNWLVNH-KKUQBAQOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
4.61
ALogP
3
HBA
3
HBD
57.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | Ki | 7.88 | 7.88 | 13.2 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 6.74 | 6.57 | 184.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.65 | 6.65 | 223.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | Ki | = | 13.2 | nM | 7.88 | Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex | 16821783 |
| Sodium-dependent dopamine transporter | Ki | = | 184.0 | nM | 6.74 | Inhibition of DAT-mediated [3H]DA uptake in rat striatum | 16821783 |
| Sodium-dependent serotonin transporter | Ki | = | 223.0 | nM | 6.65 | Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex | 16821783 |
| Sodium-dependent dopamine transporter | Ki | = | 399.0 | nM | 6.4 | Inhibition of [3H]WIN-35428 binding to rat striatum DAT | 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