Compound Detail
CHEMBL5171417
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[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc3c(c2)CN(C2CC2)C3=O)c1OC
Basic Information
| ChEMBL ID | CHEMBL5171417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUVMLRIBLIYHKV-FIBGUPNXSA-N |
| Parent Compound | CHEMBL5221162 |
| Active Moiety | CHEMBL5221162 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
3.31
ALogP
8
HBA
4
HBD
154.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induc... | 36385928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36385928 | 10.1021/acsmedchemlett.2c00334 | Non-receptor tyrosine-protein kinase TYK2 | 3 |
| 36385928 | 10.1021/acsmedchemlett.2c00334 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine