Compound Detail
CHEMBL4109267
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COCCOCCOCCOCCOCCO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4109267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWMBGTBUSVKKNB-ULPHGGBCSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
721.9
MW (Da)
5.22
ALogP
10
HBA
0
HBD
86.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.86
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.86 | 6.86 | 136.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 14.98 | nM | 7.82 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Mu-type opioid receptor | EC50 | = | 136.72 | nM | 6.86 | Functional Assay: [35S]GTPgammaS functional assays were conducted using freshly ... | - |
Data from ChEMBL 36 via Core Engine