Compound Detail
CHEMBL4800399
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[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N(CC)CC)cn2)c1OC
Basic Information
| ChEMBL ID | CHEMBL4800399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSBQFXAPINJTFG-HPRDVNIFSA-N |
| Parent Compound | CHEMBL4804144 |
| Active Moiety | CHEMBL4804144 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
2.88
ALogP
9
HBA
3
HBD
151.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.07 | 7.725 | 8.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 8.5 | nM | 8.07 | Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase re... | 33370104 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 42.0 | nM | 7.38 | 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 | Non-receptor tyrosine-protein kinase TYK2 | 3 |
| 33370104 | 10.1021/acs.jmedchem.0c01698 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine