Compound Detail
CHEMBL6031741
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COc1ccc(S(=O)(=O)C[C@H]2C[C@@H](N(C)c3ncnc4[nH]ccc34)C2)c(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL6031741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBIIHZOALUSRNV-TXEJJXNPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.07
ALogP
7
HBA
1
HBD
101.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 10.96 | 10.96 | 0.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.011 | nM | 10.96 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.189 | nM | 9.72 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.407 | nM | 9.39 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 10.0 | nM | 8.0 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
Data from ChEMBL 36 via Core Engine