Compound Detail
CHEMBL437784
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COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL437784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHVHGNZAYFNZSU-XMMPIXPASA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
2.48
ALogP
7
HBA
0
HBD
82.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.89
EC50 1 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.41 | 9.41 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.32 | 8.245 | 4.8 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.39 | nM | 9.41 | Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S... | 18487043 |
| Kappa-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... | 18487043 |
| Unchecked | Ki | = | 4.8 | nM | 8.32 | Displacement of [3H]diprenorphine from human kappa/mu opioid chimera 3 receptor | 18487043 |
| Unchecked | Ki | = | 6.8 | nM | 8.17 | Displacement of [3H]diprenorphine from human kappa/mu opioid chimera 4 receptor | 18487043 |
| Delta-type opioid receptor | Ki | = | 23.0 | nM | 7.64 | Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... | 18487043 |
| Mu-type opioid receptor | Ki | = | 52.0 | nM | 7.28 | 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