Compound Detail
CHEMBL405131
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O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL405131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLZOQZBMSGPYPY-UBHOSDFBSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
761.1
MW (Da)
10.26
ALogP
6
HBA
0
HBD
59.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.19
EC50 2 meas. best 8.0
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.19 | 9.19 | 0.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.65 | nM | 9.19 | Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CH... | 14613319 |
| Mu-type opioid receptor | Ki | = | 0.89 | nM | 9.05 | Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) ... | 14613319 |
| Mu-type opioid receptor | EC50 | = | 10.0 | nM | 8.0 | Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opi... | 14613319 |
| Kappa-type opioid receptor | EC50 | = | 11.0 | nM | 7.96 | Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opi... | 14613319 |
| Delta-type opioid receptor | Ki | = | 24.0 | nM | 7.62 | Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CH... | 14613319 |
| Mu-type opioid receptor | IC50 | = | 90.0 | nM | 7.05 | 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