Compound Detail
CHEMBL4109061
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(OCC(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4109061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWAYLFCIAOBQGQ-SMHPFREUSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
3.99
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.54
EC50 3 meas. best 8.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.61 | 8.61 | 2.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.91 | 7.91 | 12.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.18 | 7.18 | 66.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.78 | 6.78 | 165.9 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 5.15 | 5.15 | 7124.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.29 | nM | 9.54 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 2.44 | nM | 8.61 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 8.69 | nM | 8.06 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 12.31 | nM | 7.91 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | EC50 | = | 66.23 | nM | 7.18 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 165.88 | nM | 6.78 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Opioid growth factor receptor-like protein 1 | Ki | = | 7124.13 | nM | 5.15 | Radioligand Dose-Displacement Binding Assay: Radioligand binding assays (screeni... | - |
Data from ChEMBL 36 via Core Engine