Compound Detail
CHEMBL3113984
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CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CC3(COC3)C2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3113984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLKDUJBSZHOVJV-ZQRQZVKFSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
2.73
ALogP
7
HBA
1
HBD
73.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | IC50 | 6.28 | 6.28 | 524.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 120.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 83.0 | 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 | = | 524.0 | nM | 6.28 | Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human... | 24405213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24405213 | 10.1021/jm4016747 | Liver microsome | 2 |
| 24405213 | 10.1021/jm4016747 | Hexokinase-4 | 2 |
Data from ChEMBL 36 via Core Engine