Compound Detail
CHEMBL558819
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 | CHEMBL558819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUSWXDVRJPXMSE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1196974 |
| Active Moiety | CHEMBL1196974 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
4.04
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.15
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL3465 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2096671 | Ki | 6.5 | 6.5 | 313.0 | 1 |
| D(2) dopamine receptor CHEMBL3427 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 7.0 | nM | 8.15 | In vitro binding affinity for the mouse sigma opioid receptor | 1360026 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 313.0 | nM | 6.5 | In vitro binding affinity for serotonin 5-hydroxytryptamine (5-HT) 2 receptors | 1360026 |
| D(2) dopamine receptor | IC50 | = | 1980.0 | nM | 5.7 | In vitro binding affinity towards dopamine receptor D2 | 1360026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1360026 | 10.1021/jm00101a012 | Sigma non-opioid intracellular receptor 1 | 1 |
| 1360026 | 10.1021/jm00101a012 | D(2) dopamine receptor | 1 |
| 1360026 | 10.1021/jm00101a012 | Serotonin 2 (5-HT2) receptor | 1 |
| 1360026 | 10.1021/jm00101a012 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine