Compound Detail
CHEMBL565679
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CC(CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL565679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COZHNMYHYJDWAU-FPZANPRSSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.8
MW (Da)
7.15
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.38
EC50 2 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.38 | 9.38 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.34 | 9.34 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.31 | 8.31 | 4.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.42 | nM | 9.38 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 19634902 |
| Mu-type opioid receptor | Ki | = | 0.46 | nM | 9.34 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19634902 |
| Kappa-type opioid receptor | EC50 | = | 4.9 | nM | 8.31 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 19634902 |
| Mu-type opioid receptor | EC50 | = | 13.0 | nM | 7.89 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 19634902 |
| Delta-type opioid receptor | Ki | = | 20.0 | nM | 7.7 | 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 | Delta-type opioid receptor | 1 |
| 19634902 | 10.1021/jm900379p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine