Compound Detail
CHEMBL5411149
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[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)N)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
Basic Information
| ChEMBL ID | CHEMBL5411149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXGNMCYVVAUVDX-HPRDVNIFSA-N |
| Parent Compound | CHEMBL5499071 |
| Active Moiety | CHEMBL5499071 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
2.91
ALogP
11
HBA
4
HBD
165.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 10.0 | 8.83 | 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 | = | 0.1 | nM | 10.0 | Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to... | 37315697 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 22.0 | nM | 7.66 | 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 | 4 |
| 37315697 | 10.1016/j.bmcl.2023.129373 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
Data from ChEMBL 36 via Core Engine