Compound Detail
CHEMBL4545898
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CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)cc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4545898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOYLGFGHCWLBMP-OAQYLSRUSA-N |
1
Targets
3
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
2.43
ALogP
8
HBA
2
HBD
106.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.59
IC50 1 meas. best 10.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 10.09 | 10.09 | 0.1 | 1 |
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | Ki | 8.59 | 8.555 | 2.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 272.79 | ng.hr.mL-1 | Mus musculus |
| CL | 58.0 | mL.min-1.kg-1 | Mus musculus |
| F | - | % | Mus musculus |
| T1/2 | 0.18 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 0.081 | nM | 10.09 | Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced ... | 32184965 |
| Interleukin-1 receptor-associated kinase 4 | Ki | = | 2.6 | nM | 8.59 | Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 express... | 32184965 |
| Interleukin-1 receptor-associated kinase 4 | Ki | = | 3.0 | nM | 8.52 | Biological Assay: Kinase activities were assayed using the Transcreener-Fluorece... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32184965 | 10.1021/acsmedchemlett.9b00380 | ADMET | 6 |
| 32184965 | 10.1021/acsmedchemlett.9b00380 | Interleukin-1 receptor-associated kinase 4 | 3 |
| 32184965 | 10.1021/acsmedchemlett.9b00380 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine