Compound Detail
CHEMBL544960
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Basic Information
| ChEMBL ID | CHEMBL544960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMTWGXNCZYEREB-STYNFMPRSA-N |
| Parent Compound | CHEMBL1193536 |
| Active Moiety | CHEMBL1193536 |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
356.5
MW (Da)
4.31
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.43 | 7.4233 | 3.7 | 3 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.39 | 6.39 | 410.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.39 | 6.15 | 410.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 3.7 | nM | 8.43 | Binding affinity towards opioid receptor kappa was determined | 2567782 |
| Kappa-type opioid receptor | Ki | = | 3.7 | nM | 8.43 | Binding affinity for the Opioid receptor kappa 1 | 2832603 |
| Kappa-type opioid receptor | Ki | = | 9.6 | nM | 8.02 | Binding affinity for the Opioid receptor kappa 1 | 2832603 |
| Mu-type opioid receptor | Ki | = | 410.0 | nM | 6.39 | Binding affinity towards opioid receptor mu was determined | 2567782 |
| Mu-type opioid receptor | Ki | = | 410.0 | nM | 6.39 | Binding affinity for the Opioid receptor mu 1 | 2832603 |
| Mu-type opioid receptor | Ki | = | 880.0 | nM | 6.06 | Binding affinity for the Opioid receptor mu 1 | 2832603 |
| Mu-type opioid receptor | Ki | = | 1000.0 | nM | 6.0 | Binding affinity for the Opioid receptor mu 1 | 2832603 |
| Kappa-type opioid receptor | Ki | = | 1500.0 | nM | 5.82 | Binding affinity for the Opioid receptor kappa 1 | 2832603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2832603 | 10.1021/jm00399a025 | Rattus norvegicus | 4 |
| 2832603 | 10.1021/jm00399a025 | Kappa-type opioid receptor | 3 |
| 2832603 | 10.1021/jm00399a025 | Mu-type opioid receptor | 3 |
| 2832603 | 10.1021/jm00399a025 | Opioid receptors; mu & kappa | 3 |
| 2567782 | 10.1021/jm00127a036 | Mu-type opioid receptor | 2 |
| 2567782 | 10.1021/jm00127a036 | Kappa-type opioid receptor | 1 |
| 2567782 | 10.1021/jm00127a036 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine