Compound Detail
CHEMBL602850
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 | CHEMBL602850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYGREZKTJIXWIH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
2.13
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.6 | 8.46 | 0.2 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.0 | 6.5 | 10.0 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.25 | nM | 9.6 | Selectivity, ratio of Ki for sigma 1 to Ki for sigma 2 | 19954972 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain | 23414839 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 12.0 | nM | 7.92 | Binding affinity to sigma 1 receptor | 19954972 |
| Unchecked | Ki | = | 48.0 | nM | 7.32 | Binding affinity to sigma 2 receptor | 19954972 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain | 23414839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Unchecked | 5 |
| 23414839 | 10.1016/j.bmcl.2013.01.069 | Sigma non-opioid intracellular receptor 1 | 2 |
| 23981939 | 10.1016/j.bmc.2013.07.045 | Unchecked | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Sodium-dependent dopamine transporter | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Alpha-2C adrenergic receptor | 2 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 1A | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Alpha-2A adrenergic receptor | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Alpha-1B adrenergic receptor | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 7 | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | Sigma non-opioid intracellular receptor 1 | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 6 | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 1D | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 1E | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 2A | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 2B | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 2C | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 3A | 1 |
| 19954972 | 10.1016/j.bmcl.2009.11.019 | 5-hydroxytryptamine receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine