Compound Detail
CHEMBL4799031
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[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncccn2)c1OC
Basic Information
| ChEMBL ID | CHEMBL4799031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPHMHCUYKWFASJ-FIBGUPNXSA-N |
| Parent Compound | CHEMBL4804058 |
| Active Moiety | CHEMBL4804058 |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
2.39
ALogP
8
HBA
3
HBD
131.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.32 | 8.1233 | 0.5 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6291.75 | ng.hr.mL-1 | Mus musculus |
| CL | 7.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5400.0 | nM | Mus musculus |
| F | 31.0 | % | 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 | = | 0.48 | nM | 9.32 | Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay | 33370104 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase re... | 33370104 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced... | 33370104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33370104 | 10.1021/acs.jmedchem.0c01698 | ADMET | 9 |
| 33370104 | 10.1021/acs.jmedchem.0c01698 | Non-receptor tyrosine-protein kinase TYK2 | 3 |
| 33370104 | 10.1021/acs.jmedchem.0c01698 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine