Compound Detail
CHEMBL4110056
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cccc(C(=N)N)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4110056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLAKHOAQFJJFAS-SMHPFREUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
4.42
ALogP
6
HBA
2
HBD
90.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.54
EC50 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.45 | 7.45 | 35.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.87 | 6.87 | 135.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.86 | nM | 8.54 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 35.79 | nM | 7.45 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 135.12 | nM | 6.87 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
Data from ChEMBL 36 via Core Engine