Compound Detail
CHEMBL4786173
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Basic Information
| ChEMBL ID | CHEMBL4786173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIIXRLYEEBMXML-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4803577 |
| Active Moiety | CHEMBL4803577 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
2.70
ALogP
4
HBA
3
HBD
76.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.64
Ki 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.15 | 7.15 | 71.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.99 | 6.99 | 103.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.96 | 6.96 | 110.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | EC50 | 6.95 | 6.95 | 112.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in CHO cells in... | 31982651 |
| Mu-type opioid receptor | EC50 | = | 2.3 | nM | 8.64 | Agonist activity at rat mu opioid receptor expressed in CHO cells incubated for ... | 31982651 |
| Kappa-type opioid receptor | Ki | = | 71.38 | nM | 7.15 | Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO ce... | 31982651 |
| Delta-type opioid receptor | Ki | = | 103.6 | nM | 6.99 | Displacement of [3H]-DPDPE from rat delta opioid receptor expressed in CHO cells... | 31982651 |
| Kappa-type opioid receptor | EC50 | = | 110.4 | nM | 6.96 | Agonist activity at human kappa opioid receptor expressed in CHO cells incubated... | 31982651 |
| Delta-type opioid receptor | EC50 | = | 112.2 | nM | 6.95 | Agonist activity at rat delta opioid receptor expressed in CHO cells incubated f... | 31982651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31982651 | 10.1016/j.ejmech.2020.112070 | Mu-type opioid receptor | 3 |
| 31982651 | 10.1016/j.ejmech.2020.112070 | Delta-type opioid receptor | 3 |
| 31982651 | 10.1016/j.ejmech.2020.112070 | Kappa-type opioid receptor | 3 |
| 31982651 | 10.1016/j.ejmech.2020.112070 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine