Compound Detail
CHEMBL470617
NALTREXONE METHIODIDE Enter ChEMBL ID:
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C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-]
Basic Information
| ChEMBL ID | CHEMBL470617 |
| Name | NALTREXONE METHIODIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYZRRRRJXDLIFG-KNLJMPJLSA-N |
| Parent Compound | CHEMBL1186579 |
| Active Moiety | CHEMBL1186579 |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
1.67
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
EC50 1 meas. best 8.05
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19282177 |
| Kappa-type opioid receptor | Ki | = | 6.3 | nM | 8.2 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 19282177 |
| Kappa-type opioid receptor | EC50 | = | 9.0 | nM | 8.05 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 19282177 |
| Mu-type opioid receptor | IC50 | = | 170.0 | nM | 6.77 | Antagonist activity against human mu opioid receptor expressed in CHO cells asse... | 19282177 |
| Delta-type opioid receptor | Ki | = | 900.0 | nM | 6.05 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19282177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Kappa-type opioid receptor | 4 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Mu-type opioid receptor | 4 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Unchecked | 2 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine