Compound Detail
CHEMBL3947184
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C=CCOC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL3947184 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBEGEBIMBFZRGO-RHRQCQTHSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.12
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.37 | 7.9033 | 0.4 | 3 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.37 | 9.37 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.9 | 6.9 | 127.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.43 | nM | 9.37 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Kappa-type opioid receptor | Ki | = | 0.43 | nM | 9.37 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Mu-type opioid receptor | Ki | = | 36.0 | nM | 7.44 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Mu-type opioid receptor | Ki | = | 127.0 | nM | 6.9 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Delta-type opioid receptor | Ki | = | 127.0 | nM | 6.9 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
Data from ChEMBL 36 via Core Engine