Compound Detail
CHEMBL4107537
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CCCc1cc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)on1
Basic Information
| ChEMBL ID | CHEMBL4107537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGPKXDDDJZDRDW-NWCUSBOBSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
4.30
ALogP
7
HBA
0
HBD
66.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.79
EC50 2 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.79 | 7.79 | 16.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.49 | 7.49 | 32.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.19 | 6.19 | 650.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.19 | 6.19 | 645.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.44 | 5.44 | 3615.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 16.18 | nM | 7.79 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 32.04 | nM | 7.49 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 650.11 | nM | 6.19 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Kappa-type opioid receptor | EC50 | = | 644.98 | nM | 6.19 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 3615.75 | nM | 5.44 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine