Compound Detail
CHEMBL3948231
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(C(F)(F)F)cc4)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL3948231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEKKWUFSVOFMKN-ZYGOFEOWSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
5.38
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.50
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.46 | 8.1467 | 0.3 | 3 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.62 | 6.62 | 241.2 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 4.86 | 4.86 | 13804.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.35 | nM | 9.46 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Kappa-type opioid receptor | Ki | = | 0.35 | nM | 9.46 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Mu-type opioid receptor | Ki | = | 4.38 | nM | 8.36 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Mu-type opioid receptor | Ki | = | 241.2 | nM | 6.62 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Delta-type opioid receptor | Ki | = | 241.2 | nM | 6.62 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Opioid growth factor receptor-like protein 1 | Ki | = | 13803.96 | nM | 4.86 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
Data from ChEMBL 36 via Core Engine