Compound Detail
CHEMBL346165
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Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL346165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQPCHMHRVHPFAE-NVSKSXHLSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
3.28
ALogP
6
HBA
2
HBD
70.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.06 | 7.985 | 8.8 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.72 | 7.72 | 19.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 6.6 | nM | Mus musculus |
| Ke | 62.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.4 | nM | 9.4 | Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pi... | 12565965 |
| Delta-type opioid receptor | Ki | = | 0.64 | nM | 9.19 | Binding affinity to delta opioid receptor was measured using [3H]DADLE | 12565965 |
| Mu-type opioid receptor | Ki | = | 4.2 | nM | 8.38 | Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pi... | 12565965 |
| Kappa-type opioid receptor | Ki | = | 8.8 | nM | 8.06 | Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pi... | 12565965 |
| Kappa-type opioid receptor | Ki | = | 12.2 | nM | 7.91 | Binding affinity for kappa opioid receptor was measured using [3H]U-69593 | 12565965 |
| Mu-type opioid receptor | Ki | = | 19.0 | nM | 7.72 | 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 | 4 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Mu-type opioid receptor | 4 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Kappa-type opioid receptor | 3 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Opioid receptors; mu & delta | 1 |
| 12565965 | 10.1016/s0960-894x(02)00934-4 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine