Compound Detail
CHEMBL4113804
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COc4ccc(-n6ccnc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4113804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLFBLDXDGTVVAF-KKASODRESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
5.18
ALogP
7
HBA
0
HBD
58.0
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
EC50 2 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.5 | 7.5 | 31.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.68 | 6.68 | 211.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.26 | 5.26 | 5464.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 5.25 | 5.25 | 5622.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 15.83 | nM | 7.8 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | Ki | = | 31.23 | nM | 7.5 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Delta-type opioid receptor | Ki | = | 211.03 | nM | 6.68 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
| Kappa-type opioid receptor | EC50 | = | 5464.58 | nM | 5.26 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | EC50 | = | 5622.35 | nM | 5.25 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
Data from ChEMBL 36 via Core Engine