Compound Detail
CHEMBL5268244
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C#CCO[C@@H]1[C@H](C)[C@@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL5268244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCIZYTQJDGPPDJ-CLQHIKNWSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
3.45
ALogP
11
HBA
1
HBD
148.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Yes CHEMBL2073 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.74 | 6.74 | 182.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.32 | 6.32 | 475.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Yes | IC50 | = | 1.3 | nM | 8.89 | Inhibition of YES (unknown origin) | 36324498 |
| Fibroblast growth factor receptor 3 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of FGFR3 (unknown origin) | 36324498 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 2.3 | nM | 8.64 | Inhibition of Src kinase (unknown origin) phosphorylation at Tyr416/419 residues... | 36324498 |
| Tyrosine-protein kinase Lyn | IC50 | = | 81.0 | nM | 7.09 | Inhibition of LYN (unknown origin) at 1 uM by kinase-profiling analysis | 36324498 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 182.0 | nM | 6.74 | Inhibition of Abl (unknown origin) incubated for 1 hr by ADP-Glo assay | 36324498 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 475.0 | nM | 6.32 | Inhibition of VEGFR2 (unknown origin) | 36324498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36324498 | 10.1039/d2md00139j | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 36324498 | 10.1039/d2md00139j | Tyrosine-protein kinase Yes | 1 |
| 36324498 | 10.1039/d2md00139j | Tyrosine-protein kinase Lyn | 1 |
| 36324498 | 10.1039/d2md00139j | Tyrosine-protein kinase ABL1 | 1 |
| 36324498 | 10.1039/d2md00139j | Fibroblast growth factor receptor 3 | 1 |
| 36324498 | 10.1039/d2md00139j | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine