Compound Detail
CHEMBL5438518
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CCN(CC)C(=O)CCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
Basic Information
| ChEMBL ID | CHEMBL5438518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUIJQIMQCYBNSN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.7
MW (Da)
4.71
ALogP
5
HBA
0
HBD
56.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 5.68 | 5.68 | 2101.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 7.2 | nM | 8.14 | Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 ... | 36088757 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2101.0 | nM | 5.68 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain as... | 36088757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36088757 | 10.1016/j.ejmech.2022.114696 | Sigma intracellular receptor 2 | 1 |
| 36088757 | 10.1016/j.ejmech.2022.114696 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine