Compound Detail
CHEMBL3586682
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(CNC(=O)CCc3ccc(N=[N+]=[N-])c(I)c3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3586682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJPUTTQWDXQYIH-LJAQVGFWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
627.5
MW (Da)
6.74
ALogP
4
HBA
1
HBD
90.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.42 | 6.21 | 38.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 38.0 | nM | 7.42 | Inhibition of wild type human SERT expressed in HEK293 GripTite cells pre-incuba... | 26153715 |
| Sodium-dependent serotonin transporter | Ki | = | 9879.0 | nM | 5.0 | 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