Compound Detail
CHEMBL80197
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Basic Information
| ChEMBL ID | CHEMBL80197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISHAKGBNYWIIMP-PXNSSMCTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
1.79
ALogP
4
HBA
3
HBD
92.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.28 | 6.28 | 521.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 4.9 | nM | 8.31 | Binding affinity at cloned human delta-opioid receptor | 11448220 |
| Mu-type opioid receptor | IC50 | = | 113.0 | nM | 6.95 | Binding affinity at cloned human mu-opioid receptor | 11448220 |
| Kappa-type opioid receptor | IC50 | = | 521.0 | nM | 6.28 | 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 | 2 |
| 11448220 | 10.1021/jm015532k | Mu-type opioid receptor | 1 |
| 11448220 | 10.1021/jm015532k | Kappa-type opioid receptor | 1 |
| 11448220 | 10.1021/jm015532k | Opioid receptors; mu & delta | 1 |
| 11448220 | 10.1021/jm015532k | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine