Compound Detail
CHEMBL4126514
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Basic Information
| ChEMBL ID | CHEMBL4126514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIKVRINKEGSNNM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
4.70
ALogP
5
HBA
1
HBD
80.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.32 | 7.03 | 48.0 | 2 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human JAK1 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... | 29852068 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of 10 uM ... | 29852068 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 139.0 | nM | 6.86 | Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of 10 uM [... | 29852068 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 181.0 | nM | 6.74 | Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculov... | 29852068 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 183.0 | nM | 6.74 | Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... | 29852068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Tyrosine-protein kinase JAK3 | 2 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Tyrosine-protein kinase JAK1 | 1 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Tyrosine-protein kinase JAK2 | 1 |
| 29852068 | 10.1021/acs.jmedchem.8b00571 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine