Compound Detail
CHEMBL3323515
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Basic Information
| ChEMBL ID | CHEMBL3323515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBDNZJPBHCOONA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
4.66
ALogP
4
HBA
0
HBD
39.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.38
EC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.38 | 8.0 | 4.2 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.39 | 7.39 | 41.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.65 | 5.65 | 2260.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 4.2 | nM | 8.38 | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membr... | 25062506 |
| Kappa-type opioid receptor | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membra... | 25062506 |
| Kappa-type opioid receptor | EC50 | = | 41.0 | nM | 7.39 | Agonist activity at human kappa opioid receptor expressed in HEK-293 cells asses... | 25062506 |
| Mu-type opioid receptor | Ki | = | 2260.0 | nM | 5.65 | Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 ... | 25062506 |
| Delta-type opioid receptor | Ki | = | 4300.0 | nM | 5.37 | Displacement of [3H]-deltorphine from human delta opioid receptor expressed in C... | 25062506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25062506 | 10.1021/jm500940q | Kappa-type opioid receptor | 3 |
| 25062506 | 10.1021/jm500940q | Unchecked | 2 |
| 25062506 | 10.1021/jm500940q | Mu-type opioid receptor | 1 |
| 25062506 | 10.1021/jm500940q | Sigma non-opioid intracellular receptor 1 | 1 |
| 25062506 | 10.1021/jm500940q | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine