Compound Detail
CHEMBL4444169
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[2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4444169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYYQNYIBIFOCPS-FIBGUPNXSA-N |
| Parent Compound | CHEMBL4526283 |
| Active Moiety | CHEMBL4526283 |
4
Targets
5
Activities
1
Assay Types
25
PK Parameters
8
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
2.87
ALogP
7
HBA
3
HBD
113.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.31 | 8.055 | 0.5 | 2 |
| JAK1/TYK2 CHEMBL3301391 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| JAK2/TYK2 CHEMBL3301392 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL2321619 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3252.97 | ng.hr.mL-1 | Mus musculus |
| AUC | 3240.51 | ng.hr.mL-1 | Mus musculus |
| AUC | 2077.25 | ng.hr.mL-1 | Mus musculus |
| CL | 25.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1440.0 | nM | Mus musculus |
| Cmax | 20200.0 | nM | Oryctolagus cuniculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Cmax | 4.9 | nM | Mus musculus |
| Fu | 0.13 | - | Oryctolagus cuniculus |
| T1/2 | 1.15 | hr | Homo sapiens |
| T1/2 | 0.7333 | hr | Rattus norvegicus |
| T1/2 | 0.5833 | hr | Mus musculus |
| T1/2 | 0.1 | hr | Macaca fascicularis |
| T1/2 | 0.2667 | hr | Canis lupus familiaris |
| T1/2 | 1.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.49 | nM | 9.31 | Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... | 31314518 |
| JAK1/TYK2 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo ... | 31314518 |
| JAK2/TYK2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luci... | 31314518 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFN... | 31314518 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of TYK2 JH2 domain in mouse whole blood assessed as inhibition of IFN... | 31314518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31314518 | 10.1021/acs.jmedchem.9b00443 | ADMET | 43 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Non-receptor tyrosine-protein kinase TYK2 | 4 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Tyrosine-protein kinase JAK1 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Tyrosine-protein kinase JAK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK2/TYK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK1/TYK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK3/JAK1 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK2/JAK1 | 1 |
Data from ChEMBL 36 via Core Engine