Compound Detail
CHEMBL226785
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COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@@H]3C[C@@H](OC)O[C@H]3OC)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL226785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNTIXTKRQLQUOI-NSPHMFEMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
2.02
ALogP
10
HBA
0
HBD
123.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.9 | 6.9 | 125.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 125.0 | nM | 6.9 | Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cel... | 17580847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17580847 | 10.1021/jm070393d | Kappa-type opioid receptor | 4 |
| 17580847 | 10.1021/jm070393d | Mu-type opioid receptor | 2 |
| 17580847 | 10.1021/jm070393d | Delta-type opioid receptor | 2 |
| 17580847 | 10.1021/jm070393d | Opioid receptors; mu & kappa | 1 |
| 17580847 | 10.1021/jm070393d | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine