Compound Detail
CHEMBL3323522
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3323522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEWAPTMRQKYOSC-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
2.80
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
EC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.96 | 7.47 | 11.0 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.1 | 7.085 | 79.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.35 | 5.35 | 4450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membr... | 25062506 |
| Kappa-type opioid receptor | EC50 | = | 79.0 | nM | 7.1 | Agonist activity at human kappa opioid receptor expressed in HEK-293 cells after... | - |
| Kappa-type opioid receptor | EC50 | = | 85.0 | nM | 7.07 | Agonist activity at human kappa opioid receptor expressed in HEK-293 cells asses... | 25062506 |
| Kappa-type opioid receptor | Ki | = | 104.0 | nM | 6.98 | Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membra... | 25062506 |
| Mu-type opioid receptor | Ki | = | 4450.0 | nM | 5.35 | Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 ... | 25062506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25062506 | 10.1021/jm500940q | Kappa-type opioid receptor | 3 |
| 25062506 | 10.1021/jm500940q | Unchecked | 2 |
| - | 10.1039/C5MD00414D | Kappa-type opioid receptor | 2 |
| - | 10.1039/C5MD00414D | No relevant target | 2 |
| 25062506 | 10.1021/jm500940q | Mu-type opioid receptor | 1 |
| 25062506 | 10.1021/jm500940q | Delta-type opioid receptor | 1 |
| 25062506 | 10.1021/jm500940q | Sigma non-opioid intracellular receptor 1 | 1 |
| 25062506 | 10.1021/jm500940q | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine