Compound Detail
CHEMBL2205814
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Basic Information
| ChEMBL ID | CHEMBL2205814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KULMFBVVFDTVNX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
339.4
MW (Da)
2.01
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 7.0 | 7.0 | 101.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.59 | 6.59 | 259.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 5.75 | 5.75 | 1780.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.73 | 5.73 | 1874.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.37 | 5.37 | 4274.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.16 | 5.16 | 6873.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 101.0 | nM | 7.0 | Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor | 22959245 |
| Unchecked | Ki | = | 259.0 | nM | 6.59 | Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor | 22959245 |
| Histamine H2 receptor | Ki | = | 1780.0 | nM | 5.75 | Binding affinity to Histamine H2 receptor | 22959245 |
| Alpha-2C adrenergic receptor | Ki | = | 1874.0 | nM | 5.73 | Binding affinity to alpha2C adrenergic receptor | 22959245 |
| Sodium-dependent serotonin transporter | Ki | = | 4274.0 | nM | 5.37 | Binding affinity to SERT | 22959245 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 6873.0 | nM | 5.16 | Binding affinity to 5-HT7 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 | Kappa-type opioid receptor | 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 | Muscarinic acetylcholine receptor M1 | 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 | Delta-type opioid receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | D(3) dopamine receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Mu-type opioid receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-1A adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-1B adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-2C adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Histamine H2 receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 1B | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Sodium-dependent serotonin transporter | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine