Compound Detail
CHEMBL5279644
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3ncn(C4CC4)n3)cc2)c1OC
Basic Information
| ChEMBL ID | CHEMBL5279644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKJLHSUFJRYTMJ-FIBGUPNXSA-N |
| Parent Compound | CHEMBL5316032 |
| Active Moiety | CHEMBL5316032 |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
567.6
MW (Da)
3.78
ALogP
10
HBA
4
HBD
165.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| JAK3/JAK1 CHEMBL3038491 | IC50 | 6.01 | 6.01 | 972.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.57 | 5.57 | 2668.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 171069.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1694.0 | ng.hr.mL-1 | Mus musculus |
| CL | 9.833 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 12501.54 | nM | Mus musculus |
| F | 118.87 | % | Mus musculus |
| T1/2 | 14.7 | hr | Mus musculus |
| T1/2 | 1.52 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
| Vd | 1.29 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human ... | 36907336 |
| JAK3/JAK1 | IC50 | = | 972.0 | nM | 6.01 | Inhibition of JAK1/3 dependent IL-2 stimulated STAT5 phosphorylation in CD3-posi... | 36907336 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2668.0 | nM | 5.57 | Inhibition of JAK2 dependent GM-CSF stimulated STAT3 phosphorylation in human TF... | 36907336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36907336 | 10.1016/j.bmcl.2023.129235 | ADMET | 16 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Non-receptor tyrosine-protein kinase TYK2 | 3 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Tyrosine-protein kinase JAK2 | 1 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | JAK3/JAK1 | 1 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Cytochrome P450 1A2 | 1 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Cytochrome P450 2B6 | 1 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Cytochrome P450 2C9 | 1 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Cytochrome P450 2C19 | 1 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Cytochrome P450 2D6 | 1 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Cytochrome P450 3A4 | 1 |
| 36907336 | 10.1016/j.bmcl.2023.129235 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine