Compound Detail
CHEMBL3966342
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Basic Information
| ChEMBL ID | CHEMBL3966342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKRJEIZKZXYZBP-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
4.65
ALogP
7
HBA
1
HBD
87.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.98 | 6.49 | 10.4 | 3 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.44 | 6.44 | 364.4 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL5250 | IC50 | 5.76 | 5.76 | 1724.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 10.4 | nM | 7.98 | Inhibition of GST-tagged recombinant human JAK2 expressed in baculovirus using T... | 27771180 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 364.4 | nM | 6.44 | Inhibition of GST-tagged recombinant human cytoplasmic JAK3 expressed in baculov... | 27771180 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1052.0 | nM | 5.98 | Inhibition of JAK2 in human TF1 cells assessed as suppression of cell growth | 27771180 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 1724.0 | nM | 5.76 | Inhibition of JAK3 in mouse HT2 cells assessed as suppression of cell growth | 27771180 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3088.0 | nM | 5.51 | Inhibition of JAK2 V617F mutant in human HEL cells after 1 hr | 27771180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27771180 | 10.1016/j.bmc.2016.10.011 | Tyrosine-protein kinase JAK2 | 3 |
| 27771180 | 10.1016/j.bmc.2016.10.011 | Tyrosine-protein kinase JAK3 | 2 |
| 27771180 | 10.1016/j.bmc.2016.10.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine