Compound Detail
CHEMBL427280
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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]3CCOC3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL427280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZHHZFMVJDKCIW-WUOOOJDESA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.07
ALogP
8
HBA
0
HBD
105.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.43
EC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.12 | 6.12 | 750.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.01 | 5.01 | 9790.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 3.7 | nM | 8.43 | Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cel... | 17580847 |
| Kappa-type opioid receptor | EC50 | = | 750.0 | nM | 6.12 | Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35... | 17580847 |
| Mu-type opioid receptor | Ki | = | 9790.0 | nM | 5.01 | 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