Compound Detail
CHEMBL4459117
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Basic Information
| ChEMBL ID | CHEMBL4459117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGQRUYNHBMRUGE-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
2.49
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.34
EC50 1 meas. best 6.9
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.9 | 6.9 | 125.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.68 | 6.68 | 209.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 46.0 | nM | 7.34 | Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incu... | 31743642 |
| Mu-type opioid receptor | EC50 | = | 125.0 | nM | 6.9 | Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation o... | 31743642 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 209.0 | nM | 6.68 | Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HE... | 31743642 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in channe... | 31743642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31743642 | 10.1021/acs.jmedchem.9b01256 | Mu-type opioid receptor | 3 |
| 31743642 | 10.1021/acs.jmedchem.9b01256 | Sigma non-opioid intracellular receptor 1 | 1 |
| 31743642 | 10.1021/acs.jmedchem.9b01256 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31743642 | 10.1021/acs.jmedchem.9b01256 | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine