Compound Detail
CHEMBL2114292
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C[C@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL2114292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFYHRIITTGWAQV-UZLBHIALSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
4.47
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 500.0 | nM | 6.3 | Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogena... | 11495592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11495592 | 10.1021/jm0108395 | Kappa-type opioid receptor | 1 |
| 11495592 | 10.1021/jm0108395 | Mu-type opioid receptor | 1 |
| 11495592 | 10.1021/jm0108395 | Unchecked | 1 |
| 11495592 | 10.1021/jm0108395 | Glutamate [NMDA] receptor | 1 |
Data from ChEMBL 36 via Core Engine