Compound Detail
CHEMBL4107573
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COc1ccc2c3c1O[C@H]1C4(OC)CC[C@@]5(C[C@@H]4COCC#N)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4107573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCCODHWQLAIKEU-XYBUWLCTSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
3.46
ALogP
6
HBA
0
HBD
64.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.89 | 7.64 | 1.3 | 3 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.66 | 6.66 | 221.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Kappa-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Mu-type opioid receptor | Ki | = | 43.0 | nM | 7.37 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Mu-type opioid receptor | Ki | = | 221.0 | nM | 6.66 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
| Delta-type opioid receptor | Ki | = | 221.0 | nM | 6.66 | Binding Assay: Binding assay of certain compounds of this invention to the opioi... | - |
Data from ChEMBL 36 via Core Engine