Compound Detail
CHEMBL3959791
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccncc4)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL3959791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXTOONAMJLJNEK-RHRQCQTHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.75
ALogP
6
HBA
0
HBD
53.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.64 | 7.715 | 2.3 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.3 | nM | 8.64 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Kappa-type opioid receptor | Ki | = | 2.3 | nM | 8.64 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Mu-type opioid receptor | Ki | = | 162.95 | nM | 6.79 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
Data from ChEMBL 36 via Core Engine