Compound Detail
CHEMBL4448950
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COc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(C#CCCCCCCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c2cc1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4448950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFCKZXBDTTURLE-ABFWCBLXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
936.2
MW (Da)
6.49
ALogP
11
HBA
5
HBD
215.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 0.099 | nM | 10.0 | Binding affinity to human IRK4 using myelin basic protein as substrate by [gamma... | 31312412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31312412 | 10.1021/acsmedchemlett.9b00219 | von Hippel-Lindau disease tumor suppressor/IRAK4 | 5 |
| 31312412 | 10.1021/acsmedchemlett.9b00219 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 31312412 | 10.1021/acsmedchemlett.9b00219 | Interleukin-1 receptor-associated kinase 1 | 1 |
| 31312412 | 10.1021/acsmedchemlett.9b00219 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine