Compound Detail
CHEMBL422560
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Basic Information
| ChEMBL ID | CHEMBL422560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVNLCWUDSURWQS-GQWBRKQSSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
2.84
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
EC50 2 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.01 | 8.01 | 9.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.8 | nM | 9.1 | Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... | 12593663 |
| Mu-type opioid receptor | Ki | = | 3.6 | nM | 8.44 | Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... | 12593663 |
| Kappa-type opioid receptor | EC50 | = | 9.7 | nM | 8.01 | Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid re... | 12593663 |
| Delta-type opioid receptor | Ki | = | 29.0 | nM | 7.54 | Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... | 12593663 |
| Mu-type opioid receptor | EC50 | = | 180.0 | nM | 6.75 | Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid rec... | 12593663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12593663 | 10.1021/jm020429w | Kappa-type opioid receptor | 4 |
| 12593663 | 10.1021/jm020429w | Mu-type opioid receptor | 3 |
| 12593663 | 10.1021/jm020429w | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine