Compound Detail
CHEMBL2205832
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Basic Information
| ChEMBL ID | CHEMBL2205832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUHLFYHHSNMSRE-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
1.34
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 5.98 | 5.98 | 1048.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.57 | 5.57 | 2688.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.47 | 5.47 | 3415.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.3 | 5.3 | 5011.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.29 | 5.29 | 5168.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.09 | 5.09 | 8135.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 20.0 | nM | 7.7 | Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor | 22959245 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1048.0 | nM | 5.98 | Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor | 22959245 |
| Kappa-type opioid receptor | Ki | = | 2688.0 | nM | 5.57 | Binding affinity to kappa opioid receptor | 22959245 |
| Mu-type opioid receptor | Ki | = | 3415.0 | nM | 5.47 | Binding affinity to mu opioid receptor | 22959245 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 5011.0 | nM | 5.3 | Binding affinity to M2 muscarinic receptor | 22959245 |
| Delta-type opioid receptor | Ki | = | 5168.0 | nM | 5.29 | Binding affinity to delta opioid receptor | 22959245 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 8135.0 | nM | 5.09 | Binding affinity to M4 muscarinic receptor | 22959245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Unchecked | 5 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Sodium-dependent noradrenaline transporter | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Sigma non-opioid intracellular receptor 1 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Muscarinic acetylcholine receptor M1 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Muscarinic acetylcholine receptor M3 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Muscarinic acetylcholine receptor M5 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-1D adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | D(3) dopamine receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 1A | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 1D | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-1A adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-2C adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Delta-type opioid receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-2B adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Histamine H2 receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Muscarinic acetylcholine receptor M2 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Muscarinic acetylcholine receptor M4 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Kappa-type opioid receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Mu-type opioid receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine