Compound Detail
CHEMBL4799559
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[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(C(C)(C)O)cn2)c1OC
Basic Information
| ChEMBL ID | CHEMBL4799559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKOBMYPPMKMVNN-HPRDVNIFSA-N |
| Parent Compound | CHEMBL4804153 |
| Active Moiety | CHEMBL4804153 |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
2.62
ALogP
9
HBA
4
HBD
151.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 9.52 | 8.1767 | 0.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12415.78 | ng.hr.mL-1 | Mus musculus |
| CL | 5.3 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6100.0 | nM | Mus musculus |
| F | 41.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay | 33370104 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase re... | 33370104 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced... | 33370104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33370104 | 10.1021/acs.jmedchem.0c01698 | ADMET | 9 |
| 33370104 | 10.1021/acs.jmedchem.0c01698 | Non-receptor tyrosine-protein kinase TYK2 | 3 |
Data from ChEMBL 36 via Core Engine