Compound Detail
CHEMBL469888
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COc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL469888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRQJWLQCSDAJSU-MFYZWQBTSA-N |
| Parent Compound | CHEMBL1186565 |
| Active Moiety | CHEMBL1186565 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
5.39
ALogP
4
HBA
0
HBD
38.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.44
IC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.44 | 6.44 | 366.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.34 | 6.34 | 455.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 3.93 | nM | 8.41 | Displacement of [3H]WIN-35428 from DAT | 18556210 |
| Sodium-dependent serotonin transporter | Ki | = | 366.0 | nM | 6.44 | Displacement of [3H]paroxetine from 5HTT | 18556210 |
| Sodium-dependent noradrenaline transporter | Ki | = | 455.0 | nM | 6.34 | Displacement of [3H]nisoxetine from NET | 18556210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18556210 | 10.1016/j.bmc.2008.05.073 | Sodium-dependent dopamine transporter | 1 |
| 18556210 | 10.1016/j.bmc.2008.05.073 | Sodium-dependent noradrenaline transporter | 1 |
| 18556210 | 10.1016/j.bmc.2008.05.073 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine