Compound Detail
CHEMBL4559521
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Basic Information
| ChEMBL ID | CHEMBL4559521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCRMXUXRFLBUQY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
2.95
ALogP
6
HBA
4
HBD
122.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| JAK1/TYK2 CHEMBL3301391 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| JAK2/TYK2 CHEMBL3301392 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... | 31314518 |
| JAK1/TYK2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo ... | 31314518 |
| JAK2/TYK2 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luci... | 31314518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Tyrosine-protein kinase JAK1 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Tyrosine-protein kinase JAK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK2/TYK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK1/TYK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK3/JAK1 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK2/JAK1 | 1 |
Data from ChEMBL 36 via Core Engine