Compound Detail
CHEMBL4583185
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[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4583185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIMJTXGSLFCMHW-FIBGUPNXSA-N |
| Parent Compound | CHEMBL4596502 |
| Active Moiety | CHEMBL4596502 |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
2.26
ALogP
8
HBA
3
HBD
126.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.24 | 7.97 | 0.6 | 2 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL2321619 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4830.7 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3890.0 | nM | Mus musculus |
| T1/2 | 1.183 | hr | Homo sapiens |
| T1/2 | 1.333 | hr | Rattus norvegicus |
| T1/2 | 0.8333 | hr | Mus musculus |
| T1/2 | 0.1667 | hr | Macaca fascicularis |
| T1/2 | 0.5333 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.58 | nM | 9.24 | Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... | 31314518 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFN... | 31314518 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of TYK2 JH2 domain in mouse whole blood assessed as inhibition of IFN... | 31314518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31314518 | 10.1021/acs.jmedchem.9b00443 | ADMET | 9 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Non-receptor tyrosine-protein kinase TYK2 | 3 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine