Compound Detail
CHEMBL512878
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CN1C2CCC1[C@@H](c1cc(-c3ccc(Cl)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
Basic Information
| ChEMBL ID | CHEMBL512878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQRDMGPCIADVBP-ZSFQTYJUSA-N |
| Parent Compound | CHEMBL1187633 |
| Active Moiety | CHEMBL1187633 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
6.38
ALogP
3
HBA
0
HBD
29.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 6.42 | nM | 8.19 | Displacement of [3H]WIN-35428 from DAT | 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