Compound Detail
CHEMBL5885656
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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2cccc3ncccc23)C1
Basic Information
| ChEMBL ID | CHEMBL5885656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIQQEQXPBPQIPX-GASCZTMLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
3.19
ALogP
6
HBA
1
HBD
91.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 10.74 | 10.74 | 0.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.71 | 9.71 | 0.2 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.1 | 9.1 | 0.8 | 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 | = | 0.018 | nM | 10.74 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.194 | nM | 9.71 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.788 | nM | 9.1 | 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