Compound Detail
CHEMBL4557190
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Basic Information
| ChEMBL ID | CHEMBL4557190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWHQMSMLWVYUDX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.58
ALogP
9
HBA
3
HBD
118.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.4 | 8.66 | 0.4 | 2 |
| JAK1/TYK2 CHEMBL3301391 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL2321619 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of TYK2 (unknown origin) | 38781921 |
| JAK1/TYK2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT p... | 31318208 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced... | 31318208 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced... | 31318208 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human ERG by in vitro patch clamp method | 31318208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31318208 | 10.1021/acs.jmedchem.9b00444 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 31318208 | 10.1021/acs.jmedchem.9b00444 | JAK1/TYK2 | 1 |
| 31318208 | 10.1021/acs.jmedchem.9b00444 | ADMET | 1 |
| 31318208 | 10.1021/acs.jmedchem.9b00444 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38781921 | 10.1016/j.ejmech.2024.116364 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine