Compound Detail
CHEMBL4114477
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1C)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4114477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWZUTHYBZDSTKA-IPRXQQHWSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
3.45
ALogP
5
HBA
1
HBD
74.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.82
EC50 3 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.88 | 7.88 | 13.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.76 | 7.76 | 17.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.07 | 7.07 | 86.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.99 | 6.99 | 102.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.73 | 6.73 | 184.8 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 5.07 | 5.07 | 8617.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.15 | nM | 9.82 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 13.27 | nM | 7.88 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 17.25 | nM | 7.76 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Delta-type opioid receptor | EC50 | = | 86.0 | nM | 7.07 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | EC50 | = | 102.49 | nM | 6.99 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | Ki | = | 184.83 | nM | 6.73 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Opioid growth factor receptor-like protein 1 | Ki | = | 8617.21 | nM | 5.07 | Radioligand Dose-Displacement Binding Assay: Radioligand binding assays (screeni... | - |
Data from ChEMBL 36 via Core Engine