Compound Detail
CHEMBL5179132
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Basic Information
| ChEMBL ID | CHEMBL5179132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFNBRURSYGJOHJ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
9
PK Parameters
13
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
4.77
ALogP
3
HBA
0
HBD
36.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.19
EC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.45 | 7.45 | 35.7 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.31 | 7.31 | 48.5 | 2 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.35 | 6.35 | 448.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 135.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 540.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 60.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 89.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 583.03 | nM | Rattus norvegicus |
| F | 67.0 | % | Rattus norvegicus |
| T1/2 | 1.64 | hr | Rattus norvegicus |
| T1/2 | 1.76 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 6.5 | nM | 8.19 | Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... | 35961067 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 35.7 | nM | 7.45 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 35961067 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 36.0 | nM | 7.44 | Antagonist activity at sigma1 receptor (unknown origin) | 38015878 |
| Mu-type opioid receptor | EC50 | = | 48.5 | nM | 7.31 | Partial agonist activity at human MOR expressed in CHO-K1 cells assessed as inhi... | 35961067 |
| Mu-type opioid receptor | EC50 | = | 49.0 | nM | 7.31 | Agonist activity at mu-opioid receptor (unknown origin) | 38015878 |
| Sigma intracellular receptor 2 | Ki | = | 448.2 | nM | 6.35 | Binding affinity to sigma2 receptor (unknown origin) measured by radioligand bin... | 35961067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35961067 | 10.1016/j.ejmech.2022.114649 | ADMET | 18 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Mus musculus | 5 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Mu-type opioid receptor | 3 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Unchecked | 3 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Rattus norvegicus | 2 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Sigma non-opioid intracellular receptor 1 | 1 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Delta-type opioid receptor | 1 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Kappa-type opioid receptor | 1 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Cannabinoid receptor 1 | 1 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Cannabinoid receptor 2 | 1 |
| 35961067 | 10.1016/j.ejmech.2022.114649 | Sigma intracellular receptor 2 | 1 |
| 38015878 | 10.1021/acs.jmedchem.3c01637 | Mu-type opioid receptor | 1 |
| 38015878 | 10.1021/acs.jmedchem.3c01637 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine