Compound Detail
CHEMBL4101014
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Basic Information
| ChEMBL ID | CHEMBL4101014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCZPKBDABMWKID-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
273.5
MW (Da)
4.65
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 7.86 | 7.86 | 13.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 5.4 | nM | 8.27 | Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor exp... | 28495085 |
| Sigma intracellular receptor 2 | Ki | = | 13.8 | nM | 7.86 | Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor ... | 28495085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28495085 | 10.1016/j.bmcl.2017.04.088 | Sigma non-opioid intracellular receptor 1 | 1 |
| 28495085 | 10.1016/j.bmcl.2017.04.088 | Sigma intracellular receptor 2 | 1 |
| 28495085 | 10.1016/j.bmcl.2017.04.088 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine