Compound Detail
CHEMBL3911769
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cccc6ccccc46)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL3911769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOWOVYATWFQZCS-DPVGNNOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
5.51
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.44
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.1 | 9.665 | 0.1 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.1 | 10.1 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.08 | nM | 10.1 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Kappa-type opioid receptor | Ki | = | 0.08 | nM | 10.1 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Mu-type opioid receptor | Ki | = | 0.59 | nM | 9.23 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
Data from ChEMBL 36 via Core Engine