Compound Detail
CHEMBL5441067
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
CO[C@@]1(c2cc(C)cc(-n3nc(-c4cnn(C)c4)c4cnc(NC(N)=O)cc43)n2)CCOC1
Basic Information
| ChEMBL ID | CHEMBL5441067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXVDLZBWXAYZHZ-QFIPXVFZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
2.28
ALogP
9
HBA
2
HBD
135.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| JAK2/TYK2 CHEMBL3301392 | IC50 | 8.52 | 8.285 | 3.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | Ki | = | 2.0 | nM | 8.7 | Binding affinity to His-tagged human recombinant TYK2 JH2 (556 to 871 residues) ... | 36951608 |
| JAK2/TYK2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed... | 36951608 |
| JAK2/TYK2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed... | 36951608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36951608 | 10.1021/acs.jmedchem.2c01800 | JAK2/TYK2 | 2 |
| 36951608 | 10.1021/acs.jmedchem.2c01800 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine