Compound Detail
CHEMBL4438202
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Basic Information
| ChEMBL ID | CHEMBL4438202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGFJMLGZTAWLOO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
1.94
ALogP
6
HBA
3
HBD
117.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.8 | 7.655 | 1.6 | 2 |
| JAK1/TYK2 CHEMBL3301391 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| JAK2/TYK2 CHEMBL3301392 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL2321619 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 217.53 | ng.hr.mL-1 | Mus musculus |
| Cmax | 190.0 | nM | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 1.917 | hr | Rattus norvegicus |
| T1/2 | 0.1667 | hr | Mus musculus |
| T1/2 | 1.8 | hr | Macaca fascicularis |
| T1/2 | 0.5667 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... | 31314518 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFN... | 31314518 |
| JAK1/TYK2 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo ... | 31314518 |
| JAK2/TYK2 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luci... | 31314518 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of TYK2 JH2 domain in mouse whole blood assessed as inhibition of IFN... | 31314518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31314518 | 10.1021/acs.jmedchem.9b00443 | ADMET | 9 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Non-receptor tyrosine-protein kinase TYK2 | 3 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK2/TYK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | JAK1/TYK2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Mast/stem cell growth factor receptor Kit | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31314518 | 10.1021/acs.jmedchem.9b00443 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine