Compound Detail
CHEMBL5439447
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[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(N3CC(O)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Basic Information
| ChEMBL ID | CHEMBL5439447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKCRMYBGJIPMII-FIBGUPNXSA-N |
| Parent Compound | CHEMBL5500181 |
| Active Moiety | CHEMBL5500181 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
1.70
ALogP
12
HBA
4
HBD
155.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.23
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal transducer and activator of transcription 3 | IC50 | = | 5.9 | nM | 8.23 | Inhibition of IL-23 induced STAT3 phosphorylation in human KIT225 cells by Alpha... | 36951608 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 83.0 | nM | 7.08 | Inhibition of TYK2 JH2 in human KIT225 cells assessed as reduction of IFNalpha i... | 36951608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36951608 | 10.1021/acs.jmedchem.2c01800 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 36951608 | 10.1021/acs.jmedchem.2c01800 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine