Compound Detail
CHEMBL186962
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
Basic Information
| ChEMBL ID | CHEMBL186962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXPKVPDERQMXMV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
368.2
MW (Da)
3.73
ALogP
3
HBA
1
HBD
38.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.77 | 9.6 | 0.2 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.54 | 6.54 | 286.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.51 | 6.51 | 309.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.171 | nM | 9.77 | Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells | 19926484 |
| Sodium-dependent serotonin transporter | Ki | = | 0.37 | nM | 9.43 | Binding affinity for serotonin transporter expressed in LCK PK1 cells | 15456270 |
| Sodium-dependent noradrenaline transporter | Ki | = | 286.0 | nM | 6.54 | Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells | 15456270 |
| Sodium-dependent dopamine transporter | Ki | = | 309.0 | nM | 6.51 | Binding affinity for dopamine transporter expressed in LCK PK1 cells | 15456270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456270 | 10.1021/jm049917p | ADMET | 149 |
| 15456270 | 10.1021/jm049917p | Sodium-dependent serotonin transporter | 1 |
| 15456270 | 10.1021/jm049917p | Sodium-dependent dopamine transporter | 1 |
| 15456270 | 10.1021/jm049917p | Sodium-dependent noradrenaline transporter | 1 |
| 19926484 | 10.1016/j.bmc.2009.10.062 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine