Compound Detail
CHEMBL4779593
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CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
Basic Information
| ChEMBL ID | CHEMBL4779593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDSWYNPXRVTAIR-ZWEIZTMOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
829.0
MW (Da)
2.16
ALogP
14
HBA
4
HBD
208.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 3 CHEMBL5081 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 3 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tag... | 32803978 |
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculo... | 32803978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32803978 | 10.1021/acs.jmedchem.0c01125 | Protein cereblon/IRAK3 | 2 |
| 32803978 | 10.1021/acs.jmedchem.0c01125 | Unchecked | 1 |
| 32803978 | 10.1021/acs.jmedchem.0c01125 | Interleukin-1 receptor-associated kinase 3 | 1 |
| 32803978 | 10.1021/acs.jmedchem.0c01125 | Interleukin-1 receptor-associated kinase 4 | 1 |
Data from ChEMBL 36 via Core Engine