Compound Detail
CHEMBL4109220
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(C(O)CO)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4109220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTJWYSXNAXKJOC-FEJKDCIJSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
4.16
ALogP
7
HBA
2
HBD
80.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.22
Ki 3 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.56 | 8.56 | 2.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.26 | 7.26 | 54.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.22 | 7.22 | 60.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.8 | 6.8 | 156.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.78 | 6.78 | 164.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.29 | 6.29 | 517.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.75 | nM | 8.56 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 54.83 | nM | 7.26 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 60.48 | nM | 7.22 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Kappa-type opioid receptor | EC50 | = | 156.5 | nM | 6.8 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | EC50 | = | 164.73 | nM | 6.78 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 517.28 | nM | 6.29 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine