Compound Detail
CHEMBL5208385
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O=C(N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5208385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRFAVQCUBSYAIS-WUCHXUMNSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
3.79
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.25
EC50 2 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.25 | 9.25 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.25 | 8.25 | 5.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.97 | 7.97 | 10.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.49 | 7.49 | 32.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.29 | 7.29 | 51.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.564 | nM | 9.25 | Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell memb... | 34894610 |
| Delta-type opioid receptor | Ki | = | 5.68 | nM | 8.25 | Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell memb... | 34894610 |
| Kappa-type opioid receptor | Ki | = | 10.6 | nM | 7.97 | Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell me... | 34894610 |
| Kappa-type opioid receptor | EC50 | = | 32.4 | nM | 7.49 | Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... | 34894610 |
| Delta-type opioid receptor | EC50 | = | 51.9 | nM | 7.29 | Agonist activity at human delta opioid receptor expressed in CHO cell membranes ... | 34894610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34894610 | 10.1016/j.bmc.2021.116552 | Delta-type opioid receptor | 3 |
| 34894610 | 10.1016/j.bmc.2021.116552 | Kappa-type opioid receptor | 3 |
| 34894610 | 10.1016/j.bmc.2021.116552 | Mu-type opioid receptor | 2 |
| 34894610 | 10.1016/j.bmc.2021.116552 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine