Compound Detail
CHEMBL3319531
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Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCCO)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL3319531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAYMCJNHVXSVMI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.5
MW (Da)
1.62
ALogP
8
HBA
3
HBD
132.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.7
IC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Hexokinase-4 CHEMBL3112387 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 68.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human... | 25001129 |
| Hexokinase-4 | EC50 | = | 2000.0 | nM | 5.7 | Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes pre... | 25001129 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25001129 | 10.1021/jm5001979 | Hexokinase-4 | 2 |
| 25001129 | 10.1021/jm5001979 | Liver microsome | 2 |
Data from ChEMBL 36 via Core Engine