Compound Detail
CHEMBL238316
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Basic Information
| ChEMBL ID | CHEMBL238316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUBVSQAMVPXMBJ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
3.26
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.75 | 8.68 | 1.8 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.61 | 8.5 | 2.4 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.56 | 7.415 | 27.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.78 | nM | 8.75 | Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in ... | 21958337 |
| Kappa-type opioid receptor | Ki | = | 2.47 | nM | 8.61 | Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35... | 17720493 |
| Mu-type opioid receptor | Ki | = | 2.43 | nM | 8.61 | Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO... | 21958337 |
| Mu-type opioid receptor | Ki | = | 4.09 | nM | 8.39 | Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]G... | 17720493 |
| Delta-type opioid receptor | Ki | = | 27.6 | nM | 7.56 | Displacement of [3H]diprenorphine from human opioid delta receptor expressed in ... | 21958337 |
| Delta-type opioid receptor | Ki | = | 54.15 | nM | 7.27 | Antagonist activity at human delta opioid receptor expressed in CHO cells by [35... | 17720493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21958337 | 10.1021/jm200789r | Unchecked | 4 |
| 21958337 | 10.1021/jm200789r | Kappa-type opioid receptor | 3 |
| 21958337 | 10.1021/jm200789r | Mu-type opioid receptor | 3 |
| 21958337 | 10.1021/jm200789r | Delta-type opioid receptor | 3 |
| 17720493 | 10.1016/j.bmcl.2007.08.008 | Mu-type opioid receptor | 1 |
| 17720493 | 10.1016/j.bmcl.2007.08.008 | Kappa-type opioid receptor | 1 |
| 17720493 | 10.1016/j.bmcl.2007.08.008 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine