Compound Detail
CHEMBL4762816
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Basic Information
| ChEMBL ID | CHEMBL4762816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUGPOQBHNCDHMW-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
2.08
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.79
EC50 1 meas. best 6.36
IC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.79 | 6.79 | 161.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.66 | 6.66 | 221.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.36 | 6.36 | 442.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 161.0 | nM | 6.79 | Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK29... | 33064947 |
| Mu-type opioid receptor | Ki | = | 221.0 | nM | 6.66 | Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incu... | 33064947 |
| Mu-type opioid receptor | EC50 | = | 442.0 | nM | 6.36 | Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation o... | 33064947 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by wh... | 33064947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33064947 | 10.1021/acs.jmedchem.0c01127 | Mu-type opioid receptor | 3 |
| 33064947 | 10.1021/acs.jmedchem.0c01127 | Alpha-1A adrenergic receptor | 1 |
| 33064947 | 10.1021/acs.jmedchem.0c01127 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33064947 | 10.1021/acs.jmedchem.0c01127 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine