Compound Detail
CHEMBL2205817
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Basic Information
| ChEMBL ID | CHEMBL2205817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFQHCUYWLHSGJR-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
1.38
ALogP
3
HBA
1
HBD
36.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 6.09 | 6.09 | 815.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.95 | 5.95 | 1118.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.83 | 5.83 | 1488.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.64 | 5.64 | 2268.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.61 | 5.61 | 2447.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.15 | 5.15 | 7137.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor | 22959245 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 815.0 | nM | 6.09 | Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor | 22959245 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 1118.0 | nM | 5.95 | Binding affinity to M4 muscarinic receptor | 22959245 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 1488.0 | nM | 5.83 | Binding affinity to M2 muscarinic receptor | 22959245 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 2268.0 | nM | 5.64 | Binding affinity to M3 muscarinic receptor | 22959245 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 2447.0 | nM | 5.61 | Binding affinity to 5-HT7 receptor | 22959245 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 7137.0 | nM | 5.15 | Binding affinity to 5-HT1B receptor | 22959245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Unchecked | 2 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 1B | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Sigma non-opioid intracellular receptor 1 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 5A | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 6 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Sodium-dependent serotonin transporter | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Muscarinic acetylcholine receptor M1 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Delta-type opioid receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Kappa-type opioid receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-2C adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Mu-type opioid receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-2A adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 7 | 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 M3 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Muscarinic acetylcholine receptor M4 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Muscarinic acetylcholine receptor M5 | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Sodium-dependent noradrenaline transporter | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | D(3) dopamine receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine