Compound Detail
CHEMBL5185211
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CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL5185211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXGJPRXHBFMPLD-KMMHDYCCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
3.97
ALogP
5
HBA
1
HBD
66.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.57 | 10.57 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.01 | 8.01 | 9.8 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 6.66 | 6.66 | 218.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.0272 | nM | 10.57 | Displacement of [3H]DPDPE from human KOR expressed in HEK293 cell membrane | 35007722 |
| Mu-type opioid receptor | Ki | = | 0.158 | nM | 9.8 | Displacement of [3H]DAMGO from human MOR expressed in HEK293 cell membrane | 35007722 |
| Delta-type opioid receptor | Ki | = | 9.76 | nM | 8.01 | Displacement of [3H]U-69-593 from human DOR expressed in HEK293 cell membrane | 35007722 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 218.0 | nM | 6.66 | Binding affinity to OX1R (unknown origin) by calcium assay | 35007722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35007722 | 10.1016/j.bmcl.2022.128527 | Unchecked | 2 |
| 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