Compound Detail
CHEMBL3335696
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CC[C@H](CO)Nc1ncc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(C)(=O)=O)C2)n1
Basic Information
| ChEMBL ID | CHEMBL3335696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNLRALLJFYLNRI-KGLIPLIRSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
1.43
ALogP
9
HBA
4
HBD
149.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.27
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 10.27 | 10.27 | 0.1 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.54 | 6.54 | 287.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.054 | nM | 10.27 | Inhibition Assay: The kinase activity of all three JAK kinases is measured using... | - |
| Tyrosine-protein kinase JAK3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... | 25262541 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 287.0 | nM | 6.54 | 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