Compound Detail
CHEMBL5178511
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O=C(Cc1ccccc1)N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
Basic Information
| ChEMBL ID | CHEMBL5178511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHPZSCSFNDIFCZ-IFJBLKETSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.72
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.51
Ki 3 meas. best 9.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.71 | 9.71 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.51 | 8.51 | 3.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.03 | 8.03 | 9.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.193 | nM | 9.71 | Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell me... | 34894610 |
| Mu-type opioid receptor | Ki | = | 0.267 | nM | 9.57 | Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell memb... | 34894610 |
| Delta-type opioid receptor | Ki | = | 0.522 | nM | 9.28 | Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell memb... | 34894610 |
| Kappa-type opioid receptor | EC50 | = | 3.11 | nM | 8.51 | Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... | 34894610 |
| Delta-type opioid receptor | EC50 | = | 5.96 | nM | 8.22 | Agonist activity at human delta opioid receptor expressed in CHO cell membranes ... | 34894610 |
| Mu-type opioid receptor | EC50 | = | 9.43 | nM | 8.03 | Agonist activity at human mu opioid receptor expressed in CHO cell membranes ass... | 34894610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34894610 | 10.1016/j.bmc.2021.116552 | Mu-type opioid receptor | 3 |
| 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 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine