Compound Detail
CHEMBL4104680
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COC(=O)c1ccc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)nc1
Basic Information
| ChEMBL ID | CHEMBL4104680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFBRJBQNYOSYST-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.90
ALogP
8
HBA
1
HBD
131.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | EC50 | 8.47 | 8.28 | 3.4 | 2 |
| Hexokinase-4 CHEMBL3882 | EC50 | 8.11 | 7.905 | 7.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | EC50 | = | 3.4 | nM | 8.47 | Activation of recombinant human glucokinase assessed as conversion of D-glucose ... | 28284804 |
| Hexokinase-4 | EC50 | = | 7.8 | nM | 8.11 | Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... | 28284804 |
| Hexokinase-4 | EC50 | = | 8.2 | nM | 8.09 | Activation of recombinant human glucokinase assessed as conversion of D-glucose ... | 28284804 |
| Hexokinase-4 | EC50 | = | 20.0 | nM | 7.7 | Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... | 28284804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28284804 | 10.1016/j.bmcl.2016.10.085 | Hexokinase-4 | 6 |
Data from ChEMBL 36 via Core Engine