Compound Detail
CHEMBL3218731
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O=C(Nc1ncc(-c2cn(CCO)nn2)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3218731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGDJOWCIDUPLCY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
2.87
ALogP
10
HBA
2
HBD
136.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 180.0 | nM | 6.75 | Activation of recombinant human His6-tagged glucokinase by G6PDH-coupled spectro... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00002K | Hexokinase-4 | 2 |
Data from ChEMBL 36 via Core Engine