Compound Detail
CHEMBL333843
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Basic Information
| ChEMBL ID | CHEMBL333843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJXREGYWYMPRSA-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.8
MW (Da)
3.44
ALogP
7
HBA
2
HBD
94.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | IC50 | 6.46 | 6.46 | 344.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.76 | 5.76 | 1740.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.61 | 5.61 | 2480.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.48 | 5.48 | 3330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 344.0 | nM | 6.46 | Binding affinity against A1 adenosine receptor | 11585444 |
| Kappa-type opioid receptor | IC50 | = | 1740.0 | nM | 5.76 | Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... | 11585443 |
| Kappa-type opioid receptor | IC50 | = | 1740.0 | nM | 5.76 | Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... | 11585444 |
| Mu-type opioid receptor | IC50 | = | 2480.0 | nM | 5.61 | Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand | 11585443 |
| Mu-type opioid receptor | IC50 | = | 2480.0 | nM | 5.61 | Binding affinity against mu opiate receptor | 11585444 |
| Adenosine receptor A3 | IC50 | = | 3330.0 | nM | 5.48 | Inhibition of human adenosine A3 receptor | 11585444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585443 | 10.1021/jm010877o | No relevant target | 2 |
| 11585443 | 10.1021/jm010877o | Mu-type opioid receptor | 1 |
| 11585443 | 10.1021/jm010877o | Kappa-type opioid receptor | 1 |
| 11585443 | 10.1021/jm010877o | Delta-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Mu-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Kappa-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Adenosine receptor A1 | 1 |
| 11585444 | 10.1021/jm010878g | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine