Compound Detail
CHEMBL356387
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Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL356387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDPDYJPVIDRZBN-LMDOGRNLSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
2.07
ALogP
6
HBA
3
HBD
91.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.89 | 7.89 | 12.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 25.0 | nM | Mus musculus |
| Ke | 48.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 8.0 | nM | 8.1 | Binding affinity to delta opioid receptor was measured using [3H]DADLE | 12565965 |
| Kappa-type opioid receptor | Ki | = | 12.0 | nM | 7.92 | Binding affinity for kappa opioid receptor was measured using [3H]U-69593 | 12565965 |
| Mu-type opioid receptor | Ki | = | 12.8 | nM | 7.89 | Binding affinity to mu opioid receptor was measured using [3H]DAMGO | 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