Compound Detail
CHEMBL416788
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Basic Information
| ChEMBL ID | CHEMBL416788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONMKFGZUBQSUFN-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
1.97
ALogP
4
HBA
4
HBD
98.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Ki 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.05 | 6.05 | 894.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.03 | 6.03 | 945.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 4.43 | 4.43 | 37500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 1.6 | nM | 8.8 | Binding affinity at cloned human delta-opioid receptor | 11448220 |
| Delta-type opioid receptor | Ki | = | 1.8 | nM | 8.74 | Binding affinity for delta opioid receptor | 12699761 |
| Mu-type opioid receptor | IC50 | = | 894.0 | nM | 6.05 | Binding affinity at cloned human mu-opioid receptor | 11448220 |
| Mu-type opioid receptor | Ki | = | 945.0 | nM | 6.03 | Binding affinity for mu opioid receptor | 12699761 |
| Kappa-type opioid receptor | IC50 | = | 37500.0 | nM | 4.43 | Binding affinity at cloned human opioid receptor kappa 1 | 11448220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11448220 | 10.1021/jm015532k | Delta-type opioid receptor | 1 |
| 11448220 | 10.1021/jm015532k | Mu-type opioid receptor | 1 |
| 11448220 | 10.1021/jm015532k | Kappa-type opioid receptor | 1 |
| 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