Compound Detail
CHEMBL5413544
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[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
Basic Information
| ChEMBL ID | CHEMBL5413544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYBURRZBLKMHFI-FIBGUPNXSA-N |
| Parent Compound | CHEMBL5499081 |
| Active Moiety | CHEMBL5499081 |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
1.13
ALogP
10
HBA
3
HBD
148.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 10.1 | 9.03 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2625.33 | ng.hr.mL-1 | Mus musculus |
| CL | 66.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1900.0 | nM | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | 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 | = | 0.08 | nM | 10.1 | Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to... | 37315697 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNa... | 37315697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37315697 | 10.1016/j.bmcl.2023.129373 | ADMET | 11 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
Data from ChEMBL 36 via Core Engine