Compound Detail
CHEMBL434746
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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](C3=C[C@@H](OC)O[C@H]3OC)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL434746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCPPGQSOZMDHEU-UPXLQWKDSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
1.94
ALogP
10
HBA
0
HBD
123.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.53 | 5.48 | 2930.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1280.0 | nM | Homo sapiens |
| Ke | 2370.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 180.0 | nM | 6.75 | Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cel... | 17580847 |
| Mu-type opioid receptor | Ki | = | 2930.0 | nM | 5.53 | Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]G... | 17580847 |
| Mu-type opioid receptor | Ki | = | 3740.0 | nM | 5.43 | Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells | 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