Compound Detail
CHEMBL4452936
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CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(O)C(F)(F)F)CC3)cc2O1
Basic Information
| ChEMBL ID | CHEMBL4452936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVOOIOZXYFXQJZ-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
3.83
ALogP
7
HBA
2
HBD
92.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.0
IC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | Ki | 8.0 | 8.0 | 10.0 | 2 |
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 | Ki | = | 10.0 | nM | 8.0 | Inhibition of human recombinant full length His6-tagged IRAK4 expressed in bacul... | 31082230 |
| Interleukin-1 receptor-associated kinase 4 | Ki | = | 10.0 | nM | 8.0 | Biological Assay: Kinase activities were assayed using the Transcreener-Fluorece... | - |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in ... | 31082230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31082230 | 10.1021/acs.jmedchem.9b00439 | Interleukin-1 receptor-associated kinase 4 | 2 |
| 31082230 | 10.1021/acs.jmedchem.9b00439 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine