Compound Detail
CHEMBL3955194
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CC1CC(C)CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5ccc(C#N)cc5o4)n3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL3955194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIRAZOTVRKWBBH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
7.01
ALogP
6
HBA
1
HBD
78.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.29 | 5.29 | 5174.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.15 | 5.15 | 7089.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 5174.0 | nM | 5.29 | Inhibition of GST-tagged recombinant human cytoplasmic JAK3 expressed in baculov... | 27771180 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 7089.0 | nM | 5.15 | Inhibition of GST-tagged recombinant human JAK2 expressed in baculovirus using T... | 27771180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27771180 | 10.1016/j.bmc.2016.10.011 | Tyrosine-protein kinase JAK2 | 1 |
| 27771180 | 10.1016/j.bmc.2016.10.011 | Tyrosine-protein kinase JAK3 | 1 |
| 27771180 | 10.1016/j.bmc.2016.10.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine