Compound Detail
CHEMBL173861
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 | CHEMBL173861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOQQHMGSIKNGAF-NXDIHJKXSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
312.3
MW (Da)
5.07
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.75
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.14
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Dopamine receptor CHEMBL2093868 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 7.2 | nM | 8.14 | Inhibition of DAT | 21146989 |
| Dopamine receptor | IC50 | = | 11.0 | nM | 7.96 | Effect of compound on synaptosomal uptake inhibition of Dopamine (DA) | 6134833 |
| Sodium-dependent serotonin transporter | IC50 | = | 13.0 | nM | 7.89 | Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT) | 6134833 |
| Sodium-dependent noradrenaline transporter | Ki | = | 44.0 | nM | 7.36 | Inhibition of NET | 21146989 |
| Sodium-dependent serotonin transporter | Ki | = | 57.0 | nM | 7.24 | Inhibition of SERT | 21146989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6134833 | 10.1021/jm00361a002 | Dopamine receptor | 1 |
| 6134833 | 10.1021/jm00361a002 | Sodium-dependent serotonin transporter | 1 |
| 21146989 | 10.1016/j.bmcl.2010.11.075 | Sodium-dependent dopamine transporter | 1 |
| 21146989 | 10.1016/j.bmcl.2010.11.075 | Sodium-dependent noradrenaline transporter | 1 |
| 21146989 | 10.1016/j.bmcl.2010.11.075 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine