Compound Detail
CHEMBL213155
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COC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL213155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBBOTIMHGGUERU-AGQYDFLVSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.57
ALogP
7
HBA
1
HBD
111.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.52
EC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.52 | 7.175 | 30.0 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.92 | 6.825 | 120.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.38 | 5.38 | 4180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 30.0 | nM | 7.52 | Displacement of [125I]IOXY from human recombinant kappa opioid receptor expresse... | 18380425 |
| Kappa-type opioid receptor | EC50 | = | 120.0 | nM | 6.92 | Agonist activity at human recombinant kappa opioid receptor expressed in CHO cel... | 18380425 |
| Kappa-type opioid receptor | Ki | = | 149.0 | nM | 6.83 | Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells | 16777411 |
| Kappa-type opioid receptor | EC50 | = | 188.0 | nM | 6.73 | Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells | 16777411 |
| Mu-type opioid receptor | Ki | = | 4180.0 | nM | 5.38 | Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed i... | 18380425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16777411 | 10.1016/j.bmcl.2006.05.093 | Kappa-type opioid receptor | 3 |
| 18380425 | 10.1021/jm701162g | Mu-type opioid receptor | 3 |
| 18380425 | 10.1021/jm701162g | Kappa-type opioid receptor | 3 |
| 18380425 | 10.1021/jm701162g | Unchecked | 2 |
| 18380425 | 10.1021/jm701162g | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine