Compound Detail
CHEMBL5274668
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CN(C)c1ccc2c(c1)C(=O)N(CCCCCCn1cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc31)C2=O
Basic Information
| ChEMBL ID | CHEMBL5274668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWUMMCMIQCFPGU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
632.9
MW (Da)
7.41
ALogP
6
HBA
0
HBD
58.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.42 | 7.42 | 38.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 3.84 | nM | 8.42 | Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane a... | 36919956 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 38.1 | nM | 7.42 | 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