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Compound Detail

CHEMBL380131

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Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(C(F)(F)F)cc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380131
Phase Preclinical
Structure Type MOL
InChI Key OJYUHOMVZDAJEB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
4.24
ALogP
8
HBA
2
HBD
93.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F3N7O
MW 415.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.14 7.115 73.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 73.0 nM 7.14 Inhibition of VEGFR2 by enzymatic assay 16321531
Vascular endothelial growth factor receptor 2 IC50 = 82.0 nM 7.09 Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based EL... 16321531
Vascular endothelial growth factor receptor 1 IC50 = 120.0 nM 6.92 Inhibition of VEGFR1 by enzymatic assay 16321531

Literature References

PubMed DOI Target Context # Activities
16321531 10.1016/j.bmcl.2005.11.033 Vascular endothelial growth factor receptor 2 2
16321531 10.1016/j.bmcl.2005.11.033 Receptor tyrosine-protein kinase erbB-2 1
16321531 10.1016/j.bmcl.2005.11.033 Cyclin-dependent kinase 5 1
16321531 10.1016/j.bmcl.2005.11.033 Cyclin-dependent kinase 2 1
16321531 10.1016/j.bmcl.2005.11.033 Bcr/Abl fusion protein 1
16321531 10.1016/j.bmcl.2005.11.033 RAC-alpha serine/threonine-protein kinase 1
16321531 10.1016/j.bmcl.2005.11.033 Glycogen synthase kinase-3 beta 1
16321531 10.1016/j.bmcl.2005.11.033 cAMP-dependent protein kinase (PKA) 1
16321531 10.1016/j.bmcl.2005.11.033 Hepatocyte growth factor receptor 1
16321531 10.1016/j.bmcl.2005.11.033 Ephrin type-B receptor 4 1
16321531 10.1016/j.bmcl.2005.11.033 Epidermal growth factor receptor 1
16321531 10.1016/j.bmcl.2005.11.033 Receptor-type tyrosine-protein kinase FLT3 1
16321531 10.1016/j.bmcl.2005.11.033 Fibroblast growth factor receptor 1 1
16321531 10.1016/j.bmcl.2005.11.033 Insulin receptor 1
16321531 10.1016/j.bmcl.2005.11.033 Insulin-like growth factor 1 receptor 1
16321531 10.1016/j.bmcl.2005.11.033 No relevant target 1
16321531 10.1016/j.bmcl.2005.11.033 Vascular endothelial growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine