Compound Detail
CHEMBL358208
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O=[N+]([O-])c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL358208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSMYYNOYYAOCNX-LMDOGRNLSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.4
MW (Da)
2.39
ALogP
7
HBA
2
HBD
109.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.76 | 7.76 | 17.5 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.04 | 7.04 | 92.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 53.0 | nM | Mus musculus |
| Ke | 200.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 5.5 | nM | 8.26 | Binding affinity to delta opioid receptor was measured using [3H]DADLE | 12565965 |
| Mu-type opioid receptor | Ki | = | 17.5 | nM | 7.76 | Binding affinity to mu opioid receptor was measured using [3H]DAMGO | 12565965 |
| Kappa-type opioid receptor | Ki | = | 92.0 | nM | 7.04 | Binding affinity for kappa opioid receptor was measured using [3H]U-69593 | 12565965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Delta-type opioid receptor | 2 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Mu-type opioid receptor | 2 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Unchecked | 2 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Kappa-type opioid receptor | 1 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine