Compound Detail
CHEMBL499520
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Basic Information
| ChEMBL ID | CHEMBL499520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBMFNEZMJWKKPU-QGZVFWFLSA-N |
2
Targets
8
Activities
2
Assay Types
13
PK Parameters
14
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
3.76
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.43
Kd 1 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | Kd | 7.59 | 7.59 | 25.6 | 1 |
| Hexokinase-4 CHEMBL3820 | EC50 | 7.43 | 7.1533 | 37.0 | 6 |
| Hexokinase-4 CHEMBL3882 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 897800.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 0.189 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1660.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10740.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 112187.89 | nM | Rattus norvegicus |
| Cmax | 2576.67 | nM | Rattus norvegicus |
| F | 129.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Mus musculus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
| T1/2 | 3.4 | hr | Rattus norvegicus |
| T1/2 | 0.02633 | hr | Homo sapiens |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | Kd | = | 25.6 | nM | 7.59 | Binding affinity to biotinylated human recombinant glucokinase expressed in Esch... | - |
| Hexokinase-4 | EC50 | = | 37.0 | nM | 7.43 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
| Hexokinase-4 | EC50 | = | 37.0 | nM | 7.43 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
| Hexokinase-4 | EC50 | = | 50.0 | nM | 7.3 | Activation of rat glucokinase | - |
| Hexokinase-4 | EC50 | = | 62.0 | nM | 7.21 | Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpres... | 20472448 |
| Hexokinase-4 | EC50 | = | 62.0 | nM | 7.21 | Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectro... | - |
| Hexokinase-4 | EC50 | = | 130.0 | nM | 6.89 | Activation of GST fused human liver glucokinase assessed as generation of NADPH ... | 18588279 |
| Hexokinase-4 | EC50 | = | 180.0 | nM | 6.75 | Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophoto... | 19435665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18588279 | 10.1021/jm8003202 | Rattus norvegicus | 14 |
| - | 10.1039/C4MD00027G | Hexokinase-4 | 5 |
| 18588279 | 10.1021/jm8003202 | Hexokinase-4 | 3 |
| 20472448 | 10.1016/j.bmc.2010.04.038 | Hexokinase-4 | 2 |
| 19435665 | 10.1016/j.bmcl.2009.04.107 | Hexokinase-4 | 2 |
| - | 10.1039/C1MD00116G | Hexokinase-4 | 2 |
| - | 10.1039/C1MD00002K | Hexokinase-4 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| - | 10.1039/C4MD00027G | Rattus norvegicus | 2 |
| 18588279 | 10.1021/jm8003202 | ADMET | 1 |
| 18588279 | 10.1021/jm8003202 | No relevant target | 1 |
| 18588279 | 10.1021/jm8003202 | Plasma | 1 |
| - | 10.1039/C1MD00116G | Unchecked | 1 |
| - | 10.1039/C4MD00027G | ADMET | 1 |
Data from ChEMBL 36 via Core Engine