Compound Detail
CHEMBL4114002
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4c(C)noc4C)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4114002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSFWOXQJZZJOCO-SDNJBTIHSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
3.96
ALogP
7
HBA
0
HBD
66.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.71
Ki 3 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.71 | 6.71 | 195.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.52 | 6.52 | 304.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.49 | 6.49 | 323.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.18 | 6.18 | 667.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.08 | 6.08 | 841.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 5.74 | nM | 8.24 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 195.58 | nM | 6.71 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 304.17 | nM | 6.52 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 323.5 | nM | 6.49 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | Ki | = | 667.33 | nM | 6.18 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Delta-type opioid receptor | EC50 | = | 841.4 | nM | 6.08 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
Data from ChEMBL 36 via Core Engine