Compound Detail
CHEMBL4112771
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4CN(Cc4ccccc4)C(C)=O)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4112771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QERDWLFJAPHTPD-DPODCYPTSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
4.97
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.85
EC50 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.09 | 8.09 | 8.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.93 | 7.93 | 11.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.66 | 7.66 | 22.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.89 | 6.89 | 128.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.41 | 6.41 | 387.1 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 5.51 | 5.51 | 3091.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.14 | nM | 9.85 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 8.13 | nM | 8.09 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 11.79 | nM | 7.93 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 22.15 | nM | 7.66 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | EC50 | = | 128.05 | nM | 6.89 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 387.09 | nM | 6.41 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Opioid growth factor receptor-like protein 1 | Ki | = | 3091.75 | nM | 5.51 | Radioligand Dose-Displacement Binding Assay: Radioligand binding assays (screeni... | - |
Data from ChEMBL 36 via Core Engine