Compound Detail
CHEMBL403273
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Basic Information
| ChEMBL ID | CHEMBL403273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZXRZUIDXQFXGL-LJQANCHMSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
3.25
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.15
EC50 1 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.37 | 9.37 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.17 | 6.915 | 68.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.35 | 6.35 | 450.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.24 | 6.24 | 580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.43 | nM | 9.37 | Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S... | 18487043 |
| Kappa-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... | 18487043 |
| Unchecked | Ki | = | 68.0 | nM | 7.17 | Displacement of [3H]diprenorphine from human kappa/mu opioid chimera 4 receptor | 18487043 |
| Unchecked | Ki | = | 220.0 | nM | 6.66 | Displacement of [3H]diprenorphine from human kappa/mu opioid chimera 3 receptor | 18487043 |
| Mu-type opioid receptor | Ki | = | 450.0 | nM | 6.35 | Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO... | 18487043 |
| Delta-type opioid receptor | Ki | = | 580.0 | nM | 6.24 | Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... | 18487043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18487043 | 10.1016/j.bmcl.2007.11.116 | Kappa-type opioid receptor | 2 |
| 18487043 | 10.1016/j.bmcl.2007.11.116 | Unchecked | 2 |
| 18487043 | 10.1016/j.bmcl.2007.11.116 | Mu-type opioid receptor | 1 |
| 18487043 | 10.1016/j.bmcl.2007.11.116 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine