Compound Detail
CHEMBL5431513
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O=C(N[C@@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
Basic Information
| ChEMBL ID | CHEMBL5431513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTIFKSFIQUZRRN-JXGKSYOJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
554.4
MW (Da)
4.02
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.68 | 10.68 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 10.1 | 10.1 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.021 | nM | 10.68 | Binding affinity to MOR (unknown origin) assessed as inhibition constant by radi... | 36179400 |
| Delta-type opioid receptor | Ki | = | 0.08 | nM | 10.1 | Binding affinity to human DOR assessed as inhibition constant | 36179400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36179400 | 10.1016/j.ejmech.2022.114785 | Mus musculus | 2 |
| 36179400 | 10.1016/j.ejmech.2022.114785 | Mu-type opioid receptor | 1 |
| 36179400 | 10.1016/j.ejmech.2022.114785 | Kappa-type opioid receptor | 1 |
| 36179400 | 10.1016/j.ejmech.2022.114785 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine