Compound Detail
CHEMBL5181937
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CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL5181937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSDAZOGZAFZJKU-VJDACXOJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
3.58
ALogP
5
HBA
1
HBD
66.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.55 | 6.55 | 283.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 283.0 | nM | 6.55 | Displacement of [3H]DPDPE from human KOR expressed in HEK293 cell membrane | 35007722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35007722 | 10.1016/j.bmcl.2022.128527 | Orexin/Hypocretin receptor type 1 | 1 |
| 35007722 | 10.1016/j.bmcl.2022.128527 | Mu-type opioid receptor | 1 |
| 35007722 | 10.1016/j.bmcl.2022.128527 | Kappa-type opioid receptor | 1 |
| 35007722 | 10.1016/j.bmcl.2022.128527 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine