Compound Detail
CHEMBL244449
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Basic Information
| ChEMBL ID | CHEMBL244449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAHVVNIZJLWYRP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
5.16
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.76 | 6.76 | 175.0 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 6.2 | 6.2 | 628.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.65 | 5.65 | 2230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 175.0 | nM | 6.76 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 17420073 |
| Sigma 2 receptor | Ki | = | 628.0 | nM | 6.2 | Displacement of [3H]ditolylguanidine from sigma 2 receptor in Sprague-Dawley rat... | 17420073 |
| Kappa-type opioid receptor | Ki | = | 2230.0 | nM | 5.65 | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membr... | 17420073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17420073 | 10.1016/j.ejmech.2007.02.005 | Mu-type opioid receptor | 2 |
| 17420073 | 10.1016/j.ejmech.2007.02.005 | Unchecked | 2 |
| 17420073 | 10.1016/j.ejmech.2007.02.005 | Sigma non-opioid intracellular receptor 1 | 1 |
| 17420073 | 10.1016/j.ejmech.2007.02.005 | Sigma 2 receptor | 1 |
| 17420073 | 10.1016/j.ejmech.2007.02.005 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine