Compound Detail
CHEMBL5286943
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C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
Basic Information
| ChEMBL ID | CHEMBL5286943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRKOGBPJCJGXIG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5315347 |
| Active Moiety | CHEMBL5315347 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
867.2
MW (Da)
12.50
ALogP
5
HBA
1
HBD
52.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 7.41 | 7.41 | 39.4 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.25 | 6.25 | 569.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 39.4 | nM | 7.41 | Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane a... | 36919956 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 569.0 | nM | 6.25 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 36919956 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36919956 | 10.1021/acs.jmedchem.2c01227 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36919956 | 10.1021/acs.jmedchem.2c01227 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine