Compound Detail
CHEMBL3658856
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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)N2CCC(F)(F)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL3658856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZSUFPIJESVIGH-BETUJISGSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
2.23
ALogP
5
HBA
1
HBD
82.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.43 | 6.43 | 373.0 | 2 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.15 | 6.15 | 713.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 9.0 | nM | 8.05 | Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 9.0 | nM | 8.05 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 373.0 | nM | 6.43 | Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 373.0 | nM | 6.43 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 713.0 | nM | 6.15 | Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 713.0 | nM | 6.15 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
Data from ChEMBL 36 via Core Engine