Compound Detail
CHEMBL4111124
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COCCOCCOCCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4111124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMUPPNWEXDPPDS-OWDVXBOWSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
633.8
MW (Da)
5.19
ALogP
8
HBA
0
HBD
67.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.59
EC50 3 meas. best 7.94
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 | 8.17 | 8.17 | 6.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.94 | 7.94 | 11.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.6 | 7.6 | 25.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.28 | 7.28 | 53.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.24 | 7.24 | 57.2 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 5.55 | 5.55 | 2796.3 | 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 | = | 6.72 | nM | 8.17 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 11.44 | nM | 7.94 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 25.38 | nM | 7.6 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Mu-type opioid receptor | EC50 | = | 53.07 | nM | 7.28 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | EC50 | = | 57.22 | nM | 7.24 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Opioid growth factor receptor-like protein 1 | Ki | = | 2796.3 | nM | 5.55 | Radioligand Dose-Displacement Binding Assay: Radioligand binding assays (screeni... | - |
Data from ChEMBL 36 via Core Engine