Compound Detail
CHEMBL4098546
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Basic Information
| ChEMBL ID | CHEMBL4098546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMHDZCVMMFVTHF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
289.5
MW (Da)
4.03
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 7.11 | 7.11 | 77.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 8.4 | nM | 8.08 | Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor exp... | 28495085 |
| Sigma intracellular receptor 2 | Ki | = | 77.9 | nM | 7.11 | 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 intracellular receptor 2 | 1 |
| 28495085 | 10.1016/j.bmcl.2017.04.088 | Sigma non-opioid intracellular receptor 1 | 1 |
| 28495085 | 10.1016/j.bmcl.2017.04.088 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine