Compound Detail
CHEMBL273878
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COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(-c3ccc(N=[N+]=[N-])c(I)c3)cc1)N2C
Basic Information
| ChEMBL ID | CHEMBL273878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHPPMJILBGAWHP-YPTYLKSTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.4
MW (Da)
5.64
ALogP
4
HBA
0
HBD
78.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.82 | 7.82 | 15.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.96 | 6.96 | 109.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 15.1 | nM | 7.82 | Displacement of [3H]WIN-35428 from DAT in rat striatal membrane | 17064081 |
| Sodium-dependent serotonin transporter | Ki | = | 109.0 | nM | 6.96 | Displacement of [3H]citaloporam from SERT in rat brain | 17064081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064081 | 10.1021/jm0603973 | Sodium-dependent serotonin transporter | 1 |
| 17064081 | 10.1021/jm0603973 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine