Compound Detail
CHEMBL3335697
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CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1
Basic Information
| ChEMBL ID | CHEMBL3335697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLZJYSDUTDXKHL-UONOGXRCSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
0.82
ALogP
9
HBA
3
HBD
140.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.82
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 10.82 | 9.32 | 0.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.74 | 8.245 | 0.2 | 2 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.21 | 6.21 | 621.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.01512 | nM | 10.82 | Inhibition Assay: The kinase activity of all three JAK kinases is measured using... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.1804 | nM | 9.74 | Inhibition Assay: The kinase activity of all three JAK kinases is measured using... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... | 25262541 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... | 25262541 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 621.0 | nM | 6.21 | Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... | 25262541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25262541 | 10.1016/j.bmcl.2014.09.031 | Tyrosine-protein kinase JAK3 | 1 |
| 25262541 | 10.1016/j.bmcl.2014.09.031 | Tyrosine-protein kinase JAK2 | 1 |
| 25262541 | 10.1016/j.bmcl.2014.09.031 | Tyrosine-protein kinase JAK1 | 1 |
Data from ChEMBL 36 via Core Engine