Compound Detail
CHEMBL4280559
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COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4280559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJSVDBKFCGGXRJ-BRWVUGGUSA-N |
1
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
1.82
ALogP
8
HBA
2
HBD
118.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 7.71 | 7.28 | 19.5 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 58.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.37 | - | Rattus norvegicus |
| Fu | 0.37 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 19.5 | nM | 7.71 | Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... | 29398441 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... | 29398441 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 138.04 | nM | 6.86 | Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimu... | 29398441 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimu... | 29398441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29398441 | 10.1016/j.bmc.2018.01.008 | ADMET | 5 |
| 29398441 | 10.1016/j.bmc.2018.01.008 | Interleukin-1 receptor-associated kinase 4 | 4 |
| 29398441 | 10.1016/j.bmc.2018.01.008 | No relevant target | 2 |
| 29398441 | 10.1016/j.bmc.2018.01.008 | Hepatocyte | 2 |
| 29398441 | 10.1016/j.bmc.2018.01.008 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine