Compound Detail
CHEMBL4283453
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CN(C)[C@H]1CC[C@H](Oc2ncnn3ccc([C@H]4CC[C@H](C(N)=O)CC4)c23)CC1
Basic Information
| ChEMBL ID | CHEMBL4283453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCFKUBITHSZHHQ-GARHLSDISA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
2.74
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 6.17 | 5.9 | 671.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 671.0 | nM | 6.17 | Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... | 29398441 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 676.08 | nM | 6.17 | Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... | 29398441 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 2340.0 | nM | 5.63 | Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimu... | 29398441 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 2344.23 | nM | 5.63 | 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 | Interleukin-1 receptor-associated kinase 4 | 4 |
| 29398441 | 10.1016/j.bmc.2018.01.008 | ADMET | 2 |
| 29398441 | 10.1016/j.bmc.2018.01.008 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine