Compound Detail
CHEMBL4777817
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Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL4777817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDSUGWAIWCZKFS-SRCMZFQMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
982.3
MW (Da)
5.81
ALogP
13
HBA
5
HBD
206.5
PSA (Ų)
0.07
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 3 CHEMBL5081 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tag... | 32803978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32803978 | 10.1021/acs.jmedchem.0c01125 | von Hippel-Lindau disease tumor suppressor/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