Compound Detail
CHEMBL5945086
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Cc1nn(C)c(C)c1S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
Basic Information
| ChEMBL ID | CHEMBL5945086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIUNXEXOCMDGQL-OKILXGFUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
2.00
ALogP
7
HBA
1
HBD
96.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.83 | 9.83 | 0.1 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.84 | 8.84 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.149 | nM | 9.83 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.798 | nM | 9.1 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1.44 | nM | 8.84 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
Data from ChEMBL 36 via Core Engine