Compound Detail
CHEMBL3930729
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CCOC(=O)CC[C@H]1[C@H](COCc2ccccc2)[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL3930729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USFPJCSJMBKHLN-JLWDJLIZSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
5.71
ALogP
7
HBA
0
HBD
66.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.89
Ki 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.59 | 8.59 | 2.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.61 | 7.61 | 24.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.89 | 6.89 | 128.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.73 | 6.73 | 185.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.55 | nM | 8.59 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 24.41 | nM | 7.61 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 128.55 | nM | 6.89 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | EC50 | = | 185.66 | nM | 6.73 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
Data from ChEMBL 36 via Core Engine