Compound Detail
CHEMBL441427
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CC(=O)N1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL441427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTHRYOXBWGIYIB-UXHICEINSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
2.81
ALogP
3
HBA
3
HBD
77.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 6.35 | 6.35 | 443.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 443.0 | nM | 6.35 | Binding affinity for delta opioid receptor | 12699761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699761 | 10.1016/s0960-894x(03)00194-x | Mu-type opioid receptor | 1 |
| 12699761 | 10.1016/s0960-894x(03)00194-x | Delta-type opioid receptor | 1 |
| 12699761 | 10.1016/s0960-894x(03)00194-x | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine