Compound Detail
CHEMBL3586681
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CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)CCc1ccc(N=[N+]=[N-])c(I)c1
Basic Information
| ChEMBL ID | CHEMBL3586681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARGHRTOHHSCKDO-MHZLTWQESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
581.4
MW (Da)
6.97
ALogP
4
HBA
0
HBD
85.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.64 | 6.03 | 227.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 227.0 | nM | 6.64 | Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incuba... | 26153715 |
| Sodium-dependent serotonin transporter | Ki | = | 3811.0 | nM | 5.42 | 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 |
| 26153715 | 10.1021/acs.jmedchem.5b00682 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine