Compound Detail
CHEMBL5402137
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C[C@@H]1CC[C@@H]2[C@@H](C1)OC(C)(C)O[C@@]2(C)CN1CCC(Cc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5402137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEGYYLQTELLVBC-VRAWNYFSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
385.6
MW (Da)
5.29
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.70
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.19 | 6.19 | 649.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL3442 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 rece... | 36946301 |
| Sigma intracellular receptor 2 | Ki | = | 649.0 | nM | 6.19 | Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor... | 36946301 |
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 1300.0 | nM | 5.89 | Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibi... | 36946301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36946301 | 10.1021/acs.jmedchem.2c02081 | Unchecked | 2 |
| 36946301 | 10.1021/acs.jmedchem.2c02081 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36946301 | 10.1021/acs.jmedchem.2c02081 | Sigma intracellular receptor 2 | 1 |
| 36946301 | 10.1021/acs.jmedchem.2c02081 | Glutamate receptor ionotropic, NMDA 2B | 1 |
Data from ChEMBL 36 via Core Engine