Compound Detail
CHEMBL2205826
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Basic Information
| ChEMBL ID | CHEMBL2205826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVDFWGUKMIRJAD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
1.96
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 7.18 | 7.18 | 66.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.11 | 7.11 | 77.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 66.0 | nM | 7.18 | Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor | 22959245 |
| Unchecked | Ki | = | 77.0 | nM | 7.11 | Displacement of [3H]DTG from rat PC12 cells sigma 2 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 | D(4) dopamine 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 | 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 | 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 | D(3) dopamine receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | D(1A) dopamine receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | D(2) dopamine receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Alpha-2A adrenergic receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | D(1B) dopamine receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Sodium-dependent dopamine transporter | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Histamine H1 receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Histamine H3 receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 2B | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | 5-hydroxytryptamine receptor 2C | 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 |
Data from ChEMBL 36 via Core Engine