Compound Detail
CHEMBL4571117
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[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Basic Information
| ChEMBL ID | CHEMBL4571117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYXUGQDHTWRPDY-FIBGUPNXSA-N |
| Parent Compound | CHEMBL4476261 |
| Active Moiety | CHEMBL4476261 |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
2.34
ALogP
8
HBA
3
HBD
123.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.52 | 8.705 | 0.3 | 2 |
| JAK1/TYK2 CHEMBL3301391 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL2321619 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| 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 | = | 0.3 | nM | 9.52 | Inhibition of TYK2 (unknown origin) | 38781921 |
| JAK1/TYK2 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT p... | 31318208 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced... | 31318208 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced... | 31318208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31318208 | 10.1021/acs.jmedchem.9b00444 | ADMET | 3 |
| 31318208 | 10.1021/acs.jmedchem.9b00444 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 31318208 | 10.1021/acs.jmedchem.9b00444 | JAK1/TYK2 | 1 |
| 31318208 | 10.1021/acs.jmedchem.9b00444 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38781921 | 10.1016/j.ejmech.2024.116364 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine