Compound Detail
CHEMBL566346
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O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL566346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAHBDPWIXMBTRC-PTYIDMFESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.7
MW (Da)
6.66
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.54
EC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.55 | 8.55 | 2.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.29 | nM | 9.54 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 19634902 |
| Mu-type opioid receptor | Ki | = | 0.71 | nM | 9.15 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19634902 |
| Kappa-type opioid receptor | EC50 | = | 2.8 | nM | 8.55 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 19634902 |
| Mu-type opioid receptor | EC50 | = | 3.0 | nM | 8.52 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 19634902 |
| Delta-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | 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