Compound Detail
CHEMBL126857
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Basic Information
| ChEMBL ID | CHEMBL126857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLUXRABXTHAEQS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
5.66
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.68
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
EC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.59 | 5.59 | 2590.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.41 | 5.41 | 3870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 2.31 | nM | 8.64 | Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using ... | 11052794 |
| Delta-type opioid receptor | EC50 | = | 8.96 | nM | 8.05 | Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding ... | 11052794 |
| Mu-type opioid receptor | IC50 | = | 2590.0 | nM | 5.59 | Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [12... | 11052794 |
| Kappa-type opioid receptor | IC50 | = | 3870.0 | nM | 5.41 | Binding affinity on cloned opioid receptor kappa 1 in human HEK293S cells using ... | 11052794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052794 | 10.1021/jm000229p | Delta-type opioid receptor | 3 |
| 11052794 | 10.1021/jm000229p | Rattus norvegicus | 2 |
| 11052794 | 10.1021/jm000229p | Mu-type opioid receptor | 1 |
| 11052794 | 10.1021/jm000229p | Kappa-type opioid receptor | 1 |
| 11052794 | 10.1021/jm000229p | Opioid receptors; mu & delta | 1 |
| 11052794 | 10.1021/jm000229p | Opioid receptors; delta & kappa | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine