Compound Detail
CHEMBL53070
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CN(CC[C@@]12CCCC[C@@H]1C=Cc1ccc(OCC(=O)OC(C)(C)C)cc12)CC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL53070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEEOMWMYZRPKKH-MNNSJKJDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
485.7
MW (Da)
5.53
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 14.0 | nM | 7.85 | Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1 | 15026077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15026077 | 10.1016/j.bmcl.2003.12.105 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine