Compound Detail
CHEMBL4109778
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(OCC(=O)O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4109778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAAGAXZZVIBWSV-SMHPFREUSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
4.59
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
EC50 2 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.7 | 7.7 | 19.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.79 | 6.79 | 163.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.69 | 6.69 | 203.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.47 | 6.47 | 335.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.98 | 5.98 | 1054.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 19.8 | nM | 7.7 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 163.53 | nM | 6.79 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 203.79 | nM | 6.69 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | EC50 | = | 335.66 | nM | 6.47 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | Ki | = | 1054.82 | nM | 5.98 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine