Compound Detail
CHEMBL357334
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COC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL357334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHKXQYNUEGAIAZ-RTKAOUNRSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
509.7
MW (Da)
6.74
ALogP
5
HBA
0
HBD
55.8
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 10.15
EC50 2 meas. best 8.24
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.24 | 8.24 | 5.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.07 | nM | 10.15 | Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CH... | 14613319 |
| Mu-type opioid receptor | Ki | = | 0.23 | nM | 9.64 | Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) ... | 14613319 |
| Kappa-type opioid receptor | EC50 | = | 5.7 | nM | 8.24 | Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opi... | 14613319 |
| Mu-type opioid receptor | EC50 | = | 8.0 | nM | 8.1 | Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opi... | 14613319 |
| Delta-type opioid receptor | Ki | = | 44.0 | nM | 7.36 | Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CH... | 14613319 |
| Mu-type opioid receptor | IC50 | = | 130.0 | nM | 6.89 | Inhibitory activity was determined in stimulating [35S]-GTP-gamma S binding medi... | 14613319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613319 | 10.1021/jm030139v | Mu-type opioid receptor | 5 |
| 14613319 | 10.1021/jm030139v | Kappa-type opioid receptor | 4 |
| 14613319 | 10.1021/jm030139v | Delta-type opioid receptor | 1 |
| 14613319 | 10.1021/jm030139v | Opioid receptors; mu & kappa | 1 |
| 14613319 | 10.1021/jm030139v | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine