Compound Detail
CHEMBL2205835
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Basic Information
| ChEMBL ID | CHEMBL2205835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPHVMMXTLGSYHV-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
279.4
MW (Da)
1.99
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.7 | 6.2 | 19.9 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 7.58 | 7.58 | 26.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.17 | 7.17 | 68.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 19.95 | nM | 7.7 | Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain | 23414839 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 26.0 | nM | 7.58 | Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor | 22959245 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 26.0 | nM | 7.58 | Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... | 23981939 |
| Unchecked | Ki | = | 68.0 | nM | 7.17 | Displacement of [3H]DTG from rat PC12 cells sigma 2 receptor | 22959245 |
| Unchecked | Ki | = | 68.0 | nM | 7.17 | Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells | 23981939 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 20000.0 | nM | 4.7 | Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain | 23414839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23981939 | 10.1016/j.bmc.2013.07.045 | Unchecked | 4 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Unchecked | 2 |
| 23414839 | 10.1016/j.bmcl.2013.01.069 | Sigma non-opioid intracellular receptor 1 | 2 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | D(1B) dopamine receptor | 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 | 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 | D(4) dopamine receptor | 1 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Muscarinic acetylcholine receptor M4 | 1 |
| 23981939 | 10.1016/j.bmc.2013.07.045 | Sodium-dependent noradrenaline 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 |
| 22959245 | 10.1016/j.bmcl.2012.08.046 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine