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Compound Detail

CHEMBL470441

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Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470441
Phase Preclinical
Structure Type MOL
InChI Key RSGWIQGBPJPOEK-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.73
ALogP
5
HBA
2
HBD
66.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15F3N4OS
MW 392.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.78

Activity Summary

IC50 3 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.37 7.31 43.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 43.0 nM 7.37 Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in pres... 19124243
Vascular endothelial growth factor receptor 2 IC50 = 56.0 nM 7.25 Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of recepto... 19124243
Vascular endothelial growth factor receptor 1 IC50 = 190.0 nM 6.72 Inhibition of VEGFR1 assessed as blockade of pGAT-biotin phosphorylation in pres... 19124243

Literature References

PubMed DOI Target Context # Activities
19124243 10.1016/j.bmcl.2008.12.078 Unchecked 2
19124243 10.1016/j.bmcl.2008.12.078 Vascular endothelial growth factor receptor 2 2
19124243 10.1016/j.bmcl.2008.12.078 Macrophage-stimulating protein receptor 1
19124243 10.1016/j.bmcl.2008.12.078 Serine/threonine-protein kinase PLK1 1
19124243 10.1016/j.bmcl.2008.12.078 Aurora kinase B 1
19124243 10.1016/j.bmcl.2008.12.078 Aurora kinase A 1
19124243 10.1016/j.bmcl.2008.12.078 Proto-oncogene tyrosine-protein kinase Src 1
19124243 10.1016/j.bmcl.2008.12.078 Cyclin-dependent kinase 2 1
19124243 10.1016/j.bmcl.2008.12.078 Cyclin-dependent kinase 1 1
19124243 10.1016/j.bmcl.2008.12.078 Bcr/Abl fusion protein 1
19124243 10.1016/j.bmcl.2008.12.078 Glycogen synthase kinase-3 beta 1
19124243 10.1016/j.bmcl.2008.12.078 Hepatocyte growth factor receptor 1
19124243 10.1016/j.bmcl.2008.12.078 Receptor tyrosine-protein kinase erbB-2 1
19124243 10.1016/j.bmcl.2008.12.078 Epidermal growth factor receptor 1
19124243 10.1016/j.bmcl.2008.12.078 Receptor-type tyrosine-protein kinase FLT3 1
19124243 10.1016/j.bmcl.2008.12.078 Fibroblast growth factor receptor 1 1
19124243 10.1016/j.bmcl.2008.12.078 Insulin receptor 1
19124243 10.1016/j.bmcl.2008.12.078 Insulin-like growth factor 1 receptor 1
19124243 10.1016/j.bmcl.2008.12.078 Caco-2 1
19124243 10.1016/j.bmcl.2008.12.078 Vascular endothelial growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine