Compound Detail
CHEMBL575726
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COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1
Basic Information
| ChEMBL ID | CHEMBL575726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMGMDWSPSKXMJH-OAQYLSRUSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
3.94
ALogP
8
HBA
1
HBD
104.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 6.91 | 6.91 | 122.0 | 1 |
| Hexokinase-4 CHEMBL3882 | EC50 | 6.41 | 6.41 | 390.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 28490.93 | ng.hr.mL-1 | Mus musculus |
| AUC | 277840.92 | ng.hr.mL-1 | Mus musculus |
| AUC | 1755128.16 | ng.hr.mL-1 | Mus musculus |
| AUC | 90801.24 | ng.hr.mL-1 | Mus musculus |
| Cmax | 4300.0 | nM | Mus musculus |
| Cmax | 44500.0 | nM | Mus musculus |
| Cmax | 218000.0 | nM | Mus musculus |
| Cmax | 34600.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 122.0 | nM | 6.91 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
| Hexokinase-4 | EC50 | = | 390.0 | nM | 6.41 | Activation of rat glucokinase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19746978 | 10.1021/jm900839k | Mus musculus | 6 |
| 19746978 | 10.1021/jm900839k | Plasma | 2 |
| 19746978 | 10.1021/jm900839k | Liver | 2 |
| 19746978 | 10.1021/jm900839k | Pancreas | 2 |
| 19746978 | 10.1021/jm900839k | Muscle | 2 |
| - | 10.1039/C1MD00116G | Hexokinase-4 | 2 |
| 19746978 | 10.1021/jm900839k | Hexokinase-4 | 1 |
| - | 10.1039/C1MD00116G | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine