Compound Detail
CHEMBL2165616
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2165616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWVPDUMIGCPRPB-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
4
PK Parameters
18
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
3.38
ALogP
8
HBA
1
HBD
123.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.68
Kd 1 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | Kd | 6.76 | 6.76 | 174.8 | 1 |
| Hexokinase-4 CHEMBL3820 | EC50 | 6.68 | 6.67 | 210.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 8.5 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.14 | - | Rattus norvegicus |
| T1/2 | 0.003417 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | Kd | = | 174.8 | nM | 6.76 | Binding affinity to biotinylated human recombinant glucokinase expressed in Esch... | - |
| Hexokinase-4 | EC50 | = | 210.0 | nM | 6.68 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
| Hexokinase-4 | EC50 | = | 212.0 | nM | 6.67 | Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophoto... | 22196621 |
| Hexokinase-4 | EC50 | = | 212.0 | nM | 6.67 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
| Hexokinase-4 | EC50 | = | 220.0 | nM | 6.66 | Activation of recombinant human glucokinase assessed measuring rate of glucose 6... | 23089526 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00027G | Hexokinase-4 | 5 |
| 22196621 | 10.1021/jm2014887 | Rattus norvegicus | 3 |
| 23089526 | 10.1016/j.bmcl.2012.09.082 | Hexokinase-4 | 3 |
| - | 10.1039/C4MD00027G | Rattus norvegicus | 2 |
| 23089526 | 10.1016/j.bmcl.2012.09.082 | No relevant target | 2 |
| - | 10.1039/C4MD00027G | ADMET | 1 |
| - | 10.1039/C1MD00116G | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.1039/C1MD00116G | No relevant target | 1 |
| - | 10.1039/C1MD00116G | ADMET | 1 |
| - | 10.1039/C1MD00116G | Liver microsome | 1 |
| - | 10.1039/C1MD00116G | Hexokinase-4 | 1 |
| 23089526 | 10.1016/j.bmcl.2012.09.082 | Liver microsomes | 1 |
| 23089526 | 10.1016/j.bmcl.2012.09.082 | ADMET | 1 |
| 22196621 | 10.1021/jm2014887 | Hexokinase-4 | 1 |
| 22196621 | 10.1021/jm2014887 | ADMET | 1 |
| 22196621 | 10.1021/jm2014887 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 22196621 | 10.1021/jm2014887 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 22196621 | 10.1021/jm2014887 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine