Compound Detail
CHEMBL3586683
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CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(CNC(=O)c3ccc(N=[N+]=[N-])c(I)c3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3586683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URMNWEFDTSNZBD-MHZLTWQESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
599.5
MW (Da)
6.42
ALogP
4
HBA
1
HBD
90.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.62 | 6.43 | 24.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 24.0 | nM | 7.62 | Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incuba... | 26153715 |
| Sodium-dependent serotonin transporter | Ki | = | 5697.0 | nM | 5.24 | Inhibition of human SERT S438T mutant expressed in HEK293 GripTite cells pre-inc... | 26153715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26153715 | 10.1021/acs.jmedchem.5b00682 | Sodium-dependent serotonin transporter | 2 |
Data from ChEMBL 36 via Core Engine