Compound Detail
CHEMBL4541547
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Basic Information
| ChEMBL ID | CHEMBL4541547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQIJEZOKLLGFTD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
2.15
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.68 | 5.68 | 2098.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 5.66 | 5.66 | 2175.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 9.4 | nM | 8.03 | Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins follo... | 30853331 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 1240.0 | nM | 5.91 | Inhibition of human JAK1 using TK-substrate-biotin preincubated for 5 mins follo... | 30853331 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 2098.0 | nM | 5.68 | Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins follo... | 30853331 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 2175.0 | nM | 5.66 | Inhibition of human TYK2 using TK-substrate-biotin preincubated for 5 mins follo... | 30853331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30853331 | 10.1016/j.bmc.2019.03.009 | Unchecked | 3 |
| 30853331 | 10.1016/j.bmc.2019.03.009 | Tyrosine-protein kinase JAK3 | 1 |
| 30853331 | 10.1016/j.bmc.2019.03.009 | Tyrosine-protein kinase JAK2 | 1 |
| 30853331 | 10.1016/j.bmc.2019.03.009 | Tyrosine-protein kinase JAK1 | 1 |
| 30853331 | 10.1016/j.bmc.2019.03.009 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine