Compound Detail
CHEMBL280827
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Basic Information
| ChEMBL ID | CHEMBL280827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYQRZQXALHGAGL-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
3.80
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.85
EC50 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nociceptin receptor CHEMBL2014 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.5 | 7.5 | 31.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.34 | 6.34 | 460.0 | 1 |
| Nociceptin receptor CHEMBL2014 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nociceptin receptor | Ki | = | 1.4 | nM | 8.85 | Competitive binding affinity against transfected HEK293 cells expressing human O... | 10753470 |
| Mu-type opioid receptor | Ki | = | 31.7 | nM | 7.5 | Competitive binding displacement analyses was performed from permanently transfe... | 10753470 |
| Kappa-type opioid receptor | Ki | = | 44.0 | nM | 7.36 | Competitive binding displacement analyses was performed from permanently transfe... | 10753470 |
| Delta-type opioid receptor | Ki | = | 460.0 | nM | 6.34 | Competitive binding displacement analyses was performed from permanently transfe... | 10753470 |
| Nociceptin receptor | EC50 | = | 510.0 | nM | 6.29 | Effective concentration required to stimulate binding of GTPgammaS to ORL1 recep... | 10753470 |
| Mu-type opioid receptor | EC50 | = | 3700.0 | nM | 5.43 | Effective concentration required to stimulate binding of GTPgammaS to mu1 recept... | 10753470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10753470 | 10.1021/jm991129q | Nociceptin receptor | 2 |
| 10753470 | 10.1021/jm991129q | Mu-type opioid receptor | 2 |
| 10753470 | 10.1021/jm991129q | Kappa-type opioid receptor | 1 |
| 10753470 | 10.1021/jm991129q | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine