Compound Detail
CHEMBL181941
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CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@@H](O)C1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL181941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWEZMDZRYSNGGK-YLJYHZDGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
2.99
ALogP
4
HBA
2
HBD
72.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.12
Ki 1 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.12 | 9.12 | 0.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.08 | 9.08 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.76 | nM | 9.12 | In vitro effective concentration towards human kappa opioid receptor was determi... | 15713370 |
| Kappa-type opioid receptor | Ki | = | 0.83 | nM | 9.08 | In vitro binding affinity for human kappa opioid receptor was determined by usin... | 15713370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15713370 | 10.1016/j.bmcl.2005.01.038 | Kappa-type opioid receptor | 2 |
| 15713370 | 10.1016/j.bmcl.2005.01.038 | Opioid receptors; mu & kappa | 2 |
Data from ChEMBL 36 via Core Engine