Compound Detail
CHEMBL5412271
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Basic Information
| ChEMBL ID | CHEMBL5412271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVADRMQCYNOPPE-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
3.15
ALogP
7
HBA
2
HBD
95.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 CHEMBL5408 | IC50 | 7.65 | 7.1833 | 22.4 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TBK1 | IC50 | = | 22.4 | nM | 7.65 | Inhibition of TBK1 (unknown origin) incubated for 1 hr in presence of ATP by FRE... | 36603506 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 22.4 | nM | 7.65 | Inhibition of TBK1 (unknown origin) | 37465301 |
| Serine/threonine-protein kinase TBK1 | IC50 | = | 566.3 | nM | 6.25 | Inhibition of TBK1 in human THP1-Blue ISG cells by measuring SEAP gene expressio... | 36603506 |
| Unchecked | IC50 | = | 9400.0 | nM | 5.03 | Antiproliferative activity against LLC cells measured after 72 hrs by SRB staini... | 36603506 |
| A549 | IC50 | = | 17600.0 | nM | 4.75 | Antiproliferative activity against human A549 cells measured after 72 hrs by SRB... | 36603506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36603506 | 10.1016/j.ejmech.2022.115034 | Serine/threonine-protein kinase TBK1 | 6 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Unchecked | 5 |
| 37465301 | 10.1021/acsmedchemlett.3c00041 | Serine/threonine-protein kinase TBK1 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Vascular endothelial growth factor receptor 1 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Fibroblast growth factor receptor 4 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Ephrin type-A receptor 2 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Platelet-derived growth factor receptor alpha | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Vascular endothelial growth factor receptor 2 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Tyrosine-protein kinase BTK | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Ephrin type-B receptor 2 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Fibroblast growth factor receptor 1 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Macrophage colony-stimulating factor 1 receptor | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Fibroblast growth factor receptor 2 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Macrophage-stimulating protein receptor | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Fibroblast growth factor receptor 3 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Mast/stem cell growth factor receptor Kit | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 36603506 | 10.1016/j.ejmech.2022.115034 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
Data from ChEMBL 36 via Core Engine