Compound Detail
CHEMBL5076598
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Basic Information
| ChEMBL ID | CHEMBL5076598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJNLXXVIZURMKY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
2.27
ALogP
7
HBA
3
HBD
79.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 7.943 | nM | 8.1 | Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect ce... | 34928601 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed... | 34928601 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 50.12 | nM | 7.3 | Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect ce... | 34928601 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 63.1 | nM | 7.2 | Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ... | 34928601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34928601 | 10.1021/acs.jmedchem.1c01765 | Tyrosine-protein kinase JAK1 | 1 |
| 34928601 | 10.1021/acs.jmedchem.1c01765 | Tyrosine-protein kinase JAK2 | 1 |
| 34928601 | 10.1021/acs.jmedchem.1c01765 | Tyrosine-protein kinase JAK3 | 1 |
| 34928601 | 10.1021/acs.jmedchem.1c01765 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 34928601 | 10.1021/acs.jmedchem.1c01765 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine