Compound Detail
CHEMBL214230
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COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccc([N+](=O)[O-])cc3)cc1)N2C
Basic Information
| ChEMBL ID | CHEMBL214230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLDDEIDULFIHBU-KOQKOIQBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
4.00
ALogP
5
HBA
0
HBD
72.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.29 | 7.29 | 51.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 5.03 | nM | 8.3 | Displacement of [3H]WIN-35428 from DAT in rat striatal membrane | 17064081 |
| Sodium-dependent serotonin transporter | Ki | = | 51.0 | nM | 7.29 | Displacement of [3H]citaloporam from SERT in rat brain | 17064081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064081 | 10.1021/jm0603973 | Sodium-dependent dopamine transporter | 1 |
| 17064081 | 10.1021/jm0603973 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine