Compound Detail
CHEMBL5080554
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Basic Information
| ChEMBL ID | CHEMBL5080554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILILGGPBJCSIFA-NHCUHLMSSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
3.54
ALogP
6
HBA
1
HBD
52.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.0
IC50 1 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.0 | 7.85 | 10.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.45 | 4.45 | 35500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.3 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 10.0 | nM | 8.0 | Detection of MOR cAMP Agonist Activity: The experiment was performed using a cAM... | - |
| Mu-type opioid receptor | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at mu opioid receptor (unknown origin) assessed as increase in ... | 34802839 |
| Cytochrome P450 2D6 | IC50 | = | 35500.0 | nM | 4.45 | Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34802839 | 10.1016/j.ejmech.2021.113986 | Mu-type opioid receptor | 4 |
| 34802839 | 10.1016/j.ejmech.2021.113986 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine