Compound Detail
CHEMBL3655087
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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)[C@H]2C[C@@](C)(CC#N)C2)C1
Basic Information
| ChEMBL ID | CHEMBL3655087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVMDAZCUUNYGAH-QPBASRLBSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
1.93
ALogP
6
HBA
2
HBD
114.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.51 | 7.51 | 31.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.7 | 5.7 | 2020.0 | 2 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 5.28 | 5.28 | 5240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 31.0 | nM | 7.51 | Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... | - |
| Tyrosine-protein kinase JAK1 | IC50 | = | 31.0 | nM | 7.51 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2020.0 | nM | 5.7 | Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2020.0 | nM | 5.7 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 5240.0 | nM | 5.28 | Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... | - |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 5240.0 | nM | 5.28 | Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... | - |
Data from ChEMBL 36 via Core Engine