Compound Detail
CHEMBL4110312
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COCCOCCOCCOCCOCCOc1ccc2c3c1O[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 | CHEMBL4110312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XANWUMAEHRCRAP-ULPHGGBCSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
721.9
MW (Da)
5.22
ALogP
10
HBA
0
HBD
86.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.37
Ki 3 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.99 | 7.99 | 10.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.57 | 7.57 | 26.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.37 | 7.37 | 42.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.06 | 7.06 | 87.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.58 | 6.58 | 265.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.57 | 6.57 | 269.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 10.13 | nM | 7.99 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 26.92 | nM | 7.57 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 42.23 | nM | 7.37 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | EC50 | = | 87.47 | nM | 7.06 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | EC50 | = | 265.06 | nM | 6.58 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | Ki | = | 269.62 | nM | 6.57 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine