Compound Detail
CHEMBL3319554
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COc1ccc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL3319554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSSXABGDGRYGGN-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.5
MW (Da)
2.95
ALogP
9
HBA
2
HBD
134.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.85
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Hexokinase-4 CHEMBL3112387 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 265.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 25.0 | 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 | = | 16.0 | nM | 7.8 | Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human... | 25001129 |
| Hexokinase-4 | EC50 | = | 1400.0 | nM | 5.85 | 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