Compound Detail
CHEMBL226731
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COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4nc(C)no4)OC(=O)[C@H]3CC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL226731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSVADCKXEHDXBE-LDDXJQNCSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
2.10
ALogP
10
HBA
0
HBD
134.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.0 | 6.0 | 990.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.82 | 5.82 | 1530.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 4230.0 | nM | Homo sapiens |
| Ke | 5680.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 990.0 | nM | 6.0 | Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cel... | 17580847 |
| Mu-type opioid receptor | Ki | = | 1530.0 | nM | 5.82 | Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]G... | 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