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Compound Detail

CHEMBL454403

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Cc1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454403
Phase Preclinical
Structure Type MOL
InChI Key GLODNFWHCDAVLU-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
5.27
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F3N5
MW 409.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.63

Activity Summary

IC50 3 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.07 6.07 860.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.01 5.855 980.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 1 IC50 = 860.0 nM 6.07 Inhibition of VEGFR1 by HTRF assay 19188066
Vascular endothelial growth factor receptor 2 IC50 = 980.0 nM 6.01 Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP 19188066
Vascular endothelial growth factor receptor 2 IC50 = 2020.0 nM 5.7 Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA 19188066

Literature References

PubMed DOI Target Context # Activities
19188066 10.1016/j.bmcl.2009.01.046 Vascular endothelial growth factor receptor 2 2
19188066 10.1016/j.bmcl.2009.01.046 Unchecked 2
19188066 10.1016/j.bmcl.2009.01.046 Glycogen synthase kinase-3 beta 1
19188066 10.1016/j.bmcl.2009.01.046 Vascular endothelial growth factor receptor 1 1
19188066 10.1016/j.bmcl.2009.01.046 Serine/threonine-protein kinase PLK1 1
19188066 10.1016/j.bmcl.2009.01.046 Aurora kinase B 1
19188066 10.1016/j.bmcl.2009.01.046 Aurora kinase A 1
19188066 10.1016/j.bmcl.2009.01.046 Proto-oncogene tyrosine-protein kinase Src 1
19188066 10.1016/j.bmcl.2009.01.046 Cyclin-dependent kinase 2 1
19188066 10.1016/j.bmcl.2009.01.046 Cyclin-dependent kinase 1 1
19188066 10.1016/j.bmcl.2009.01.046 Bcr/Abl fusion protein 1
19188066 10.1016/j.bmcl.2009.01.046 Insulin-like growth factor 1 receptor 1
19188066 10.1016/j.bmcl.2009.01.046 Macrophage-stimulating protein receptor 1
19188066 10.1016/j.bmcl.2009.01.046 Hepatocyte growth factor receptor 1
19188066 10.1016/j.bmcl.2009.01.046 Receptor tyrosine-protein kinase erbB-2 1
19188066 10.1016/j.bmcl.2009.01.046 Epidermal growth factor receptor 1
19188066 10.1016/j.bmcl.2009.01.046 Receptor-type tyrosine-protein kinase FLT3 1
19188066 10.1016/j.bmcl.2009.01.046 Fibroblast growth factor receptor 1 1
19188066 10.1016/j.bmcl.2009.01.046 Insulin receptor 1

Data from ChEMBL 36 via Core Engine