Compound Detail
CHEMBL4108290
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COC(=O)[C@@H](N)C(C)O)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4108290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLKIUKXZXLDKKB-GRWGPRNOSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.17
ALogP
8
HBA
2
HBD
103.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.32
Ki 2 meas. best 8.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.99 | 8.99 | 1.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.32 | 7.32 | 47.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.22 | 7.22 | 60.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.1 | 7.1 | 79.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.02 | nM | 8.99 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Kappa-type opioid receptor | EC50 | = | 47.61 | nM | 7.32 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Mu-type opioid receptor | Ki | = | 60.13 | nM | 7.22 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 79.27 | nM | 7.1 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
Data from ChEMBL 36 via Core Engine