Compound Detail
CHEMBL4093813
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Basic Information
| ChEMBL ID | CHEMBL4093813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRUDXZXEQPEDCJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.79
ALogP
4
HBA
3
HBD
97.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Janus Kinase (JAK) CHEMBL2363062 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.15 | 8.15 | 7.1 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.64 | 7.64 | 22.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in ba... | 27983835 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in ba... | 27983835 |
| Janus Kinase (JAK) | IC50 | = | 4.5 | nM | 8.35 | Inhibition of JAK in human PBMC assessed as reduction in human recombinant IL-2/... | 27983835 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 7.1 | nM | 8.15 | Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in ba... | 27983835 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 22.7 | nM | 7.64 | Inhibition of Tyk2 (unknown origin) using peptide substrate preincubated for 60 ... | 27983835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Tyrosine-protein kinase JAK1 | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Tyrosine-protein kinase JAK2 | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Tyrosine-protein kinase JAK3 | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Liver | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | No relevant target | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Janus Kinase (JAK) | 1 |
| 27983835 | 10.1021/acs.jmedchem.6b01634 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine