Compound Detail
CHEMBL4784391
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[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
Basic Information
| ChEMBL ID | CHEMBL4784391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PABKOKOIKWQTCC-FIBGUPNXSA-N |
| Parent Compound | CHEMBL4803509 |
| Active Moiety | CHEMBL4803509 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
2.53
ALogP
8
HBA
3
HBD
131.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.72 | 8.1825 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.19 | nM | 9.72 | Inhibition of TYK2 JH2 domain (unknown origin) by HTRF based binding assay | 37427891 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay | 33370104 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase re... | 33370104 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 163.0 | nM | 6.79 | 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 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 33370104 | 10.1021/acs.jmedchem.0c01698 | ADMET | 1 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Tyrosine-protein kinase JAK1 | 1 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Tyrosine-protein kinase JAK2 | 1 |
| 37427891 | 10.1021/acs.jmedchem.3c00600 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine