Compound Detail
CHEMBL553536
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CC(=O)[C@H]1CCC2C3CC=C4CC(/N=C(\N)Nc5ccccc5C)CC[C@]4(C)C3CC[C@@]21C.Cl
Basic Information
| ChEMBL ID | CHEMBL553536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLTCERCAZDWWJD-HSFWHIIPSA-N |
| Parent Compound | CHEMBL1194916 |
| Active Moiety | CHEMBL1194916 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.7
MW (Da)
6.26
ALogP
2
HBA
2
HBD
67.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 250.0 | nM | 6.6 | In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in... | 1975275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1975275 | 10.1021/jm00171a016 | Sigma non-opioid intracellular receptor 1 | 1 |
| 1975275 | 10.1021/jm00171a016 | Glutamate [NMDA] receptor | 1 |
Data from ChEMBL 36 via Core Engine