Compound Detail
CHEMBL5201355
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Basic Information
| ChEMBL ID | CHEMBL5201355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCZGBRPOQMWWRA-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
3.49
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.56 | 5.56 | 2763.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.45 | 5.45 | 3576.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 16.0 | nM | 7.8 | Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition con... | 35724925 |
| Sigma intracellular receptor 2 | Ki | = | 21.0 | nM | 7.68 | Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition con... | 35724925 |
| Mu-type opioid receptor | Ki | = | 2763.0 | nM | 5.56 | Binding affinity to MOR (unknown origin) assessed as inhibition constant by radi... | 35724925 |
| Kappa-type opioid receptor | Ki | = | 3576.0 | nM | 5.45 | Binding affinity to KOR (unknown origin) assessed as inhibition constant by radi... | 35724925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35724925 | 10.1016/j.bmcl.2022.128860 | SK-BR-3 | 2 |
| 35724925 | 10.1016/j.bmcl.2022.128860 | MCF7 | 2 |
| 35724925 | 10.1016/j.bmcl.2022.128860 | Sigma non-opioid intracellular receptor 1 | 1 |
| 35724925 | 10.1016/j.bmcl.2022.128860 | Sigma intracellular receptor 2 | 1 |
| 35724925 | 10.1016/j.bmcl.2022.128860 | Unchecked | 1 |
| 35724925 | 10.1016/j.bmcl.2022.128860 | Mu-type opioid receptor | 1 |
| 35724925 | 10.1016/j.bmcl.2022.128860 | Delta-type opioid receptor | 1 |
| 35724925 | 10.1016/j.bmcl.2022.128860 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine