Compound Detail
CHEMBL4276682
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CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC12CC2
Basic Information
| ChEMBL ID | CHEMBL4276682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRTRJLQCXCTQBK-INIZCTEOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
5.29
ALogP
4
HBA
2
HBD
60.1
PSA (Ų)
0.37
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 470.0 | nM | 6.33 | Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in pres... | 30108938 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substr... | 30108938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108938 | 10.1039/C7MD00568G | Tyrosine-protein kinase JAK1 | 1 |
| 30108938 | 10.1039/C7MD00568G | Tyrosine-protein kinase JAK2 | 1 |
| 30108938 | 10.1039/C7MD00568G | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine