Compound Detail
CHEMBL5437122
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[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(C)ccn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
Basic Information
| ChEMBL ID | CHEMBL5437122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJTZVLVAYWKODG-BMSJAHLVSA-N |
| Parent Compound | CHEMBL5500126 |
| Active Moiety | CHEMBL5500126 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.23
ALogP
11
HBA
3
HBD
144.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 10.3 | 9.05 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.05 | nM | 10.3 | Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to... | 37315697 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 16.0 | nM | 7.8 | 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 | 3 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
Data from ChEMBL 36 via Core Engine