Compound Detail
CHEMBL4108301
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4CSc4nncs4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4108301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEBOEHUQMKNZOK-KOEYQPMUSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
4.56
ALogP
8
HBA
0
HBD
56.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.61
EC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.61 | 8.61 | 2.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.72 | 6.72 | 188.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.72 | 6.72 | 191.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.76 | 5.76 | 1732.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.43 | nM | 8.61 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 191.5 | nM | 6.72 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 188.28 | nM | 6.72 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Delta-type opioid receptor | Ki | = | 1732.46 | nM | 5.76 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine