Compound Detail
CHEMBL4568867
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Basic Information
| ChEMBL ID | CHEMBL4568867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEJCKYYKSNIWCL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
13
PK Parameters
4
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
2.26
ALogP
10
HBA
1
HBD
97.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.1
IC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Interleukin-1 receptor-associated kinase 1 CHEMBL3357 | Ki | 6.72 | 6.72 | 190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 279.32 | ng.hr.mL-1 | Mus musculus |
| AUC | 5586.48 | ng.hr.mL-1 | Mus musculus |
| AUC | 5120.94 | ng.hr.mL-1 | Mus musculus |
| AUC | 18621.6 | ng.hr.mL-1 | Mus musculus |
| CL | 17.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 200.0 | nM | Mus musculus |
| Cmax | 1300.0 | nM | Mus musculus |
| Cmax | 2000.0 | nM | Mus musculus |
| Cmax | 3300.0 | nM | Mus musculus |
| F | 5.0 | % | Mus musculus |
| F | 25.0 | % | Mus musculus |
| F | 12.0 | % | Mus musculus |
| F | 6.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 | Ki | = | 0.8 | nM | 9.1 | Inhibition of human recombinant full length His6-tagged IRAK4 expressed in bacul... | 31082230 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 76.0 | nM | 7.12 | Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in ... | 31082230 |
| Interleukin-1 receptor-associated kinase 1 | Ki | = | 190.0 | nM | 6.72 | Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94... | 31082230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31082230 | 10.1021/acs.jmedchem.9b00439 | ADMET | 17 |
| 31082230 | 10.1021/acs.jmedchem.9b00439 | Interleukin-1 receptor-associated kinase 4 | 3 |
| 31082230 | 10.1021/acs.jmedchem.9b00439 | No relevant target | 1 |
| 31082230 | 10.1021/acs.jmedchem.9b00439 | Interleukin-1 receptor-associated kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine