Compound Detail
CHEMBL2111685
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CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL2111685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSPWSCFMVXPMNL-JELPXYNNSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
402.3
MW (Da)
5.09
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.71
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.56 | 7.53 | 27.3 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.45 | 7.45 | 35.3 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.35 | 7.35 | 45.1 | 1 |
| Muscarinic acetylcholine receptor CHEMBL1907609 | Ki | 4.3 | 4.3 | 50300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 27.3 | nM | 7.56 | Binding affinity to sigma-1 opioid receptor (unknown origin) | 23734634 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 32.0 | nM | 7.5 | Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain | 7932540 |
| Unchecked | Ki | = | 35.3 | nM | 7.45 | Binding affinity to sigma-2 opioid receptor (unknown origin) | 23734634 |
| Mu-type opioid receptor | Ki | = | 45.1 | nM | 7.35 | Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor | 7932540 |
| Muscarinic acetylcholine receptor | Ki | = | 50300.0 | nM | 4.3 | Inhibition of radioligand [3H]NMS binding to muscarinic receptor of rat brain | 7932540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23734634 | 10.1021/jm301545c | Unchecked | 2 |
| 7932540 | 10.1021/jm00045a022 | Sigma non-opioid intracellular receptor 1 | 1 |
| 7932540 | 10.1021/jm00045a022 | Glutamate NMDA receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Muscarinic acetylcholine receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Mu-type opioid receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Delta-type opioid receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Kappa-type opioid receptor | 1 |
| 7932540 | 10.1021/jm00045a022 | Unchecked | 1 |
| 23734634 | 10.1021/jm301545c | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine