Compound Detail
CHEMBL3580739
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Basic Information
| ChEMBL ID | CHEMBL3580739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYTLOIOQUUJLCQ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
1.64
ALogP
9
HBA
2
HBD
131.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.92
Kd 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | Kd | 7.06 | 7.06 | 86.4 | 1 |
| Hexokinase-4 CHEMBL3820 | EC50 | 6.92 | 6.92 | 121.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.03183 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | Kd | = | 86.4 | nM | 7.06 | Binding affinity to biotinylated human recombinant glucokinase expressed in Esch... | - |
| Hexokinase-4 | EC50 | = | 121.0 | nM | 6.92 | Activation of recombinant human glucokinase assessed as formation of glucose-6-p... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00027G | Hexokinase-4 | 5 |
| - | 10.1039/C4MD00027G | Rattus norvegicus | 2 |
| - | 10.1039/C4MD00027G | ADMET | 1 |
Data from ChEMBL 36 via Core Engine