Compound Detail
CHEMBL242968
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Basic Information
| ChEMBL ID | CHEMBL242968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEUGOTHWUMOSSR-FBBABVLZSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
339.5
MW (Da)
3.65
ALogP
2
HBA
2
HBD
58.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.21
EC50 2 meas. best 7.51
IC50 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.48 | 7.48 | 33.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.61 | nM | 9.21 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO me... | 17433695 |
| Mu-type opioid receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO membran... | 17433695 |
| Delta-type opioid receptor | Ki | = | 23.0 | nM | 7.64 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 17433695 |
| Mu-type opioid receptor | EC50 | = | 31.0 | nM | 7.51 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 17433695 |
| Kappa-type opioid receptor | EC50 | = | 33.0 | nM | 7.48 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 17433695 |
| Mu-type opioid receptor | IC50 | = | 380.0 | nM | 6.42 | Antagonist activity at human mu opioid receptor expressed in CHO cells assessed ... | 17433695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17433695 | 10.1016/j.bmc.2007.03.076 | Mu-type opioid receptor | 5 |
| 17433695 | 10.1016/j.bmc.2007.03.076 | Kappa-type opioid receptor | 4 |
| 17433695 | 10.1016/j.bmc.2007.03.076 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine