Compound Detail
CHEMBL257139
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CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CC[C@H](O)C1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL257139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHBZVLDXKCSSNW-VQTJNVASSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
1.47
ALogP
7
HBA
1
HBD
99.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.3
EC50 1 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.96 | 9.96 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.3 | 8.825 | 0.5 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.11 | nM | 9.96 | Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S... | 18487043 |
| Unchecked | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]diprenorphine from human kappa/mu opioid chimera 4 receptor | 18487043 |
| Kappa-type opioid receptor | Ki | = | 0.54 | nM | 9.27 | Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... | 18487043 |
| Unchecked | Ki | = | 4.5 | nM | 8.35 | Displacement of [3H]diprenorphine from human kappa/mu opioid chimera 3 receptor | 18487043 |
| Delta-type opioid receptor | Ki | = | 6.2 | nM | 8.21 | Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... | 18487043 |
| Mu-type opioid receptor | Ki | = | 34.0 | nM | 7.47 | Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO... | 18487043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18487043 | 10.1016/j.bmcl.2007.11.116 | Kappa-type opioid receptor | 2 |
| 18487043 | 10.1016/j.bmcl.2007.11.116 | Unchecked | 2 |
| 18487043 | 10.1016/j.bmcl.2007.11.116 | Mu-type opioid receptor | 1 |
| 18487043 | 10.1016/j.bmcl.2007.11.116 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine