Compound Detail
CHEMBL3319549
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Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccnc3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL3319549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSCXEOSPTMGMGQ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
2.94
ALogP
8
HBA
2
HBD
125.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.69
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase-4 CHEMBL3820 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Hexokinase-4 CHEMBL3112387 | EC50 | 6.69 | 6.69 | 205.0 | 1 |
| Mus musculus CHEMBL375 | EC50 | 6.69 | 6.69 | 205.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2666.25 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.g-1 | Homo sapiens |
| F | 43.0 | % | Rattus norvegicus |
| Fu | 0.021 | - | Rattus norvegicus |
| MRT | 2.18 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase-4 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human... | 25001129 |
| Hexokinase-4 | EC50 | = | 205.0 | nM | 6.69 | Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes pre... | 25001129 |
| Mus musculus | EC50 | = | 205.0 | nM | 6.69 | In vivo induction of GK translocation from nucleus to cytoplasm in po dosed insu... | 25001129 |
| Mus musculus | EC50 | = | 205.0 | nM | 6.69 | Antidiabetic activity in po dosed insulin-resistant db/db mouse assessed as redu... | 25001129 |
| Cytochrome P450 2D6 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of CYP2D6 (unknown origin) | 25001129 |
| Cytochrome P450 3A4 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of CYP3A4 (unknown origin) | 25001129 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25001129 | 10.1021/jm5001979 | Rattus norvegicus | 5 |
| 25001129 | 10.1021/jm5001979 | Mus musculus | 4 |
| 25001129 | 10.1021/jm5001979 | Hexokinase-4 | 2 |
| 25001129 | 10.1021/jm5001979 | Liver microsome | 2 |
| 25001129 | 10.1021/jm5001979 | Cytochrome P450 2D6 | 1 |
| 25001129 | 10.1021/jm5001979 | Cytochrome P450 3A4 | 1 |
| 25001129 | 10.1021/jm5001979 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine