Compound Detail
CHEMBL5837803
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O=C(CCCc1c[nH]c2ccccc12)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL5837803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARYOXIIIKMNCBV-PSTIANMPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
3.95
ALogP
5
HBA
4
HBD
97.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.83 | 9.83 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.53 | 9.53 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.17 | 8.17 | 6.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.149 | nM | 9.83 | Competition Binding Assay: The competition binding assay was conducted to determ... | - |
| Mu-type opioid receptor | Ki | = | 0.293 | nM | 9.53 | Competition Binding Assay: The competition binding assay was conducted to determ... | - |
| Delta-type opioid receptor | Ki | = | 6.73 | nM | 8.17 | Competition Binding Assay: The competition binding assay was conducted to determ... | - |
Data from ChEMBL 36 via Core Engine