Compound Detail
CHEMBL420995
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Basic Information
| ChEMBL ID | CHEMBL420995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRNNZEPXNBVIRH-ABZYKWASSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
299.5
MW (Da)
4.11
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.27 | 9.27 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.25 | 8.25 | 5.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.16 | nM | 9.8 | Binding affinity towards Opioid receptor kappa 1 in guinea pig brain membranes u... | 11591513 |
| Mu-type opioid receptor | Ki | = | 0.54 | nM | 9.27 | Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes usin... | 11591513 |
| Delta-type opioid receptor | Ki | = | 5.6 | nM | 8.25 | Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes u... | 11591513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591513 | 10.1016/s0960-894x(01)00543-1 | Mu-type opioid receptor | 1 |
| 11591513 | 10.1016/s0960-894x(01)00543-1 | Delta-type opioid receptor | 1 |
| 11591513 | 10.1016/s0960-894x(01)00543-1 | Kappa-type opioid receptor | 1 |
| 11591513 | 10.1016/s0960-894x(01)00543-1 | Opioid receptors; mu & kappa | 1 |
| 11591513 | 10.1016/s0960-894x(01)00543-1 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine