Compound Detail
CHEMBL4763746
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CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)CC6)CC5)CC4)CC3)c12
Basic Information
| ChEMBL ID | CHEMBL4763746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDDYLBPIGVZFSF-UKMVIOKASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
892.1
MW (Da)
3.69
ALogP
13
HBA
1
HBD
167.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 3 CHEMBL5081 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Interleukin-1 receptor-associated kinase 1 CHEMBL3357 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tag... | 32803978 |
| Interleukin-1 receptor-associated kinase 1 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of recombinant human N-terminal GST-tagged IRAK1 (194 to 712 residues... | 32803978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32803978 | 10.1021/acs.jmedchem.0c01125 | Protein cereblon/IRAK3 | 4 |
| 32803978 | 10.1021/acs.jmedchem.0c01125 | Unchecked | 1 |
| 32803978 | 10.1021/acs.jmedchem.0c01125 | Interleukin-1 receptor-associated kinase 1 | 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 |
| 32803978 | 10.1021/acs.jmedchem.0c01125 | Protein cereblon | 1 |
Data from ChEMBL 36 via Core Engine