Compound Detail
CHEMBL558979
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Basic Information
| ChEMBL ID | CHEMBL558979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHYRKWKRKCVBHV-BNUOYOMZSA-N |
| Parent Compound | CHEMBL1196996 |
| Active Moiety | CHEMBL1196996 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
5.39
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 26.0 | nM | 7.58 | Binding affinity for the Opioid receptor mu 1 | 2832603 |
| Kappa-type opioid receptor | Ki | = | 30.0 | nM | 7.52 | Binding affinity for the Opioid receptor kappa 1 | 2832603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2832603 | 10.1021/jm00399a025 | Kappa-type opioid receptor | 1 |
| 2832603 | 10.1021/jm00399a025 | Mu-type opioid receptor | 1 |
| 2832603 | 10.1021/jm00399a025 | Rattus norvegicus | 1 |
| 2832603 | 10.1021/jm00399a025 | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine