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Compound Detail

CHEMBL202011

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O=C(Nc1cnc2ccccc2c1)c1ccccc1NCc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202011
Phase Preclinical
Structure Type MOL
InChI Key QPJBZGJXBJLNQV-UHFFFAOYSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.49
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.55
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 C22H18N4O
MW 354.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.69

Activity Summary

IC50 14 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 7.82 7.004 15.0 5
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.82 7.4756 15.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 15.0 nM 7.82 Inhibitory activity against VEGFR2 by HTRF assay 16275072
Vascular endothelial growth factor receptor 2 IC50 = 15.0 nM 7.82 Inhibition of VEGFR2 by enzymatic assay 16321531
Vascular endothelial growth factor receptor 2 IC50 = 15.0 nM 7.82 Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay 16364640
Vascular endothelial growth factor receptor 2 IC50 = 15.0 nM 7.82 Inhibition of VEGFR2 phosphorylation in presence of 2 uM ATP by HTRF assay 16460936
Vascular endothelial growth factor receptor 1 IC50 = 15.0 nM 7.82 Inhibition of VEGFR1 by HTRF assay 17188873
Vascular endothelial growth factor receptor 2 IC50 = 50.0 nM 7.3 Inhibitory activity against VEGFR2 transiently transfected in 293 adenovirus tra... 16275072
Vascular endothelial growth factor receptor 2 IC50 = 50.0 nM 7.3 Inhibition of VEGFR2 in 293 adenovirus transfected kidney cells by cell-based EL... 16321531
Vascular endothelial growth factor receptor 2 IC50 = 50.0 nM 7.3 Inhibition of VEGFR2 phosphorylation in HEK293 cells by cell-based ELISA 16460936
Vascular endothelial growth factor receptor 2 IC50 = 50.0 nM 7.3 Inhibition of VEGFR2 by cell-based assay 17188873
Vascular endothelial growth factor receptor 1 IC50 = 160.0 nM 6.8 Inhibitory activity against VEGFR1 by HTRF assay 16275072
Vascular endothelial growth factor receptor 1 IC50 = 160.0 nM 6.8 Inhibition of VEGFR1 by enzymatic assay 16321531
Vascular endothelial growth factor receptor 1 IC50 = 160.0 nM 6.8 Inhibitory activity against VEGFR-1 using 2 uM ATP by HTRF assay 16364640
Vascular endothelial growth factor receptor 1 IC50 = 160.0 nM 6.8 Inhibition of VEGFR1 phosphorylation in presence of 2 uM ATP by HTRF assay 16460936
Vascular endothelial growth factor receptor 2 IC50 = 160.0 nM 6.8 Inhibition of VEGFR2 by HTRF assay 17188873

Literature References

PubMed DOI Target Context # Activities
16275072 10.1016/j.bmcl.2005.10.058 Vascular endothelial growth factor receptor 2 2
16321531 10.1016/j.bmcl.2005.11.033 Vascular endothelial growth factor receptor 2 2
16460936 10.1016/j.bmcl.2005.12.090 Vascular endothelial growth factor receptor 2 2
17188873 10.1016/j.bmcl.2006.11.087 Vascular endothelial growth factor receptor 2 2
16275072 10.1016/j.bmcl.2005.10.058 Vascular endothelial growth factor receptor 1 1
16321531 10.1016/j.bmcl.2005.11.033 Vascular endothelial growth factor receptor 1 1
16364640 10.1016/j.bmcl.2005.11.105 Vascular endothelial growth factor receptor 2 1
16364640 10.1016/j.bmcl.2005.11.105 Vascular endothelial growth factor receptor 1 1
16460936 10.1016/j.bmcl.2005.12.090 Vascular endothelial growth factor receptor 1 1
16460936 10.1016/j.bmcl.2005.12.090 Caco-2 1
17188873 10.1016/j.bmcl.2006.11.087 Vascular endothelial growth factor receptor 1 1
17188873 10.1016/j.bmcl.2006.11.087 Caco-2 1

Data from ChEMBL 36 via Core Engine