Compound Detail
CHEMBL584791
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C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@H]6C(C7)N(CC6CCC6)CC8)c4O[C@H]2CCC[C@H]3[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL584791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRBBGKPHKZQOJO-YVVMWBFGSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
775.1
MW (Da)
9.79
ALogP
7
HBA
0
HBD
68.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.89
EC50 2 meas. best 8.8
IC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.37 | 9.37 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.13 | nM | 9.89 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 19634902 |
| Mu-type opioid receptor | Ki | = | 0.43 | nM | 9.37 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19634902 |
| Kappa-type opioid receptor | EC50 | = | 1.6 | nM | 8.8 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 19634902 |
| Mu-type opioid receptor | EC50 | = | 2.0 | nM | 8.7 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 19634902 |
| Mu-type opioid receptor | IC50 | = | 25.0 | nM | 7.6 | Antagonist activity at human mu opioid receptor expressed in CHO cells assessed ... | 19634902 |
| Delta-type opioid receptor | Ki | = | 39.0 | nM | 7.41 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19634902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19634902 | 10.1021/jm900379p | Mu-type opioid receptor | 5 |
| 19634902 | 10.1021/jm900379p | Kappa-type opioid receptor | 5 |
| 19634902 | 10.1021/jm900379p | Unchecked | 2 |
| 19634902 | 10.1021/jm900379p | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine