Compound Detail
CHEMBL348023
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c1cc2c(cc1OCCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL348023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FETCHTUKZYXAPU-DODYBPFYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
677.0
MW (Da)
9.64
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.75 | 7.75 | 18.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.54 | 7.54 | 29.0 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.14 | 6.14 | 730.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CH... | 14613319 |
| Kappa-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 20144870 |
| Mu-type opioid receptor | Ki | = | 29.0 | nM | 7.54 | Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) ... | 14613319 |
| Mu-type opioid receptor | Ki | = | 29.0 | nM | 7.54 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 20144870 |
| Delta-type opioid receptor | Ki | = | 730.0 | nM | 6.14 | Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CH... | 14613319 |
| Delta-type opioid receptor | Ki | = | 730.0 | nM | 6.14 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 20144870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Unchecked | 2 |
| 14613319 | 10.1021/jm030139v | Mu-type opioid receptor | 1 |
| 14613319 | 10.1021/jm030139v | Delta-type opioid receptor | 1 |
| 14613319 | 10.1021/jm030139v | Kappa-type opioid receptor | 1 |
| 14613319 | 10.1021/jm030139v | Opioid receptors; mu & kappa | 1 |
| 14613319 | 10.1021/jm030139v | Opioid receptors; delta & kappa | 1 |
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Mu-type opioid receptor | 1 |
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Kappa-type opioid receptor | 1 |
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine