Compound Detail
CHEMBL3361255
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NC(=O)[C@@H](O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H](N5CCOCC5)CC4)c3c21
Basic Information
| ChEMBL ID | CHEMBL3361255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSMULWAVKYFPSS-FPCVCCKLSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
1.98
ALogP
8
HBA
2
HBD
110.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 8.89 | 8.89 | 1.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 | Ki | = | 1.0 | nM | 9.0 | Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids... | 25479567 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of IRAK4 (unknown origin) | 30530193 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of IRAK4 (unknown origin) | 33481605 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of IRAK4 (unknown origin) by Kinase assay | 37402343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25479567 | 10.1021/jm5016044 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 30530193 | 10.1016/j.ejmech.2018.11.072 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 33481605 | 10.1021/acs.jmedchem.0c01511 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 37402343 | 10.1016/j.ejmech.2023.115606 | Interleukin-1 receptor-associated kinase 4 | 1 |
Data from ChEMBL 36 via Core Engine