Compound Detail
CHEMBL5776568
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O=C(CCc1c[nH]c2ccccc12)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL5776568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUPFVSOSOCAGKL-CICGIWRTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.56
ALogP
5
HBA
4
HBD
97.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.78 | 9.78 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.167 | nM | 9.78 | Competition Binding Assay: The competition binding assay was conducted to determ... | - |
| Kappa-type opioid receptor | Ki | = | 0.387 | nM | 9.41 | Competition Binding Assay: The competition binding assay was conducted to determ... | - |
| Delta-type opioid receptor | Ki | = | 49.0 | nM | 7.31 | Competition Binding Assay: The competition binding assay was conducted to determ... | - |
Data from ChEMBL 36 via Core Engine