Compound Detail
CHEMBL4106487
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(CC(N)=O)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4106487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFEHHNGEBPOACA-LDGIGSNBSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.21
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.59
QED
1
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 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.79 | 7.79 | 16.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.75 | 6.75 | 176.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.73 | 6.73 | 187.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.06 | 6.06 | 874.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 4.97 | 4.97 | 10616.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 16.03 | nM | 7.79 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 176.92 | nM | 6.75 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 187.92 | nM | 6.73 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | EC50 | = | 874.31 | nM | 6.06 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
| Delta-type opioid receptor | Ki | = | 10616.52 | nM | 4.97 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine