Compound Detail
CHEMBL273041
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Basic Information
| ChEMBL ID | CHEMBL273041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQEIGNPANOHOSZ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
3.44
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.83
Ki 3 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 9.18 | 8.44 | 0.7 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | IC50 | 8.83 | 8.775 | 1.5 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.46 | 7.46 | 34.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.66 | nM | 9.18 | Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain | 18029187 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 1.47 | nM | 8.83 | Displacement of [3H]pentazocine from sigma1 receptor in guinea pig membrane | 18029187 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 1.89 | nM | 8.72 | Displacement of [3H]pentazocine from sigma1 receptor in guinea pig membrane in p... | 18029187 |
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Binding affinity to sigma receptor | 18029187 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 20.0 | nM | 7.7 | Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea... | 23680866 |
| Unchecked | Ki | = | 34.33 | nM | 7.46 | Displacement of [3H]DTG from sigma2 receptor in Hartley guinea pig brain | 18029187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18029187 | 10.1016/j.bmc.2007.10.037 | Sigma non-opioid intracellular receptor 1 | 4 |
| 18029187 | 10.1016/j.bmc.2007.10.037 | Unchecked | 3 |
| 18029187 | 10.1016/j.bmc.2007.10.037 | Kappa-type opioid receptor | 1 |
| 18029187 | 10.1016/j.bmc.2007.10.037 | Mu-type opioid receptor | 1 |
| 18029187 | 10.1016/j.bmc.2007.10.037 | Delta-type opioid receptor | 1 |
| 18029187 | 10.1016/j.bmc.2007.10.037 | D(2) dopamine receptor | 1 |
| 18029187 | 10.1016/j.bmc.2007.10.037 | 5-hydroxytryptamine receptor 1A | 1 |
| 23680866 | 10.1016/j.ejmech.2013.04.013 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine