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Compound Detail

CHEMBL443921

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O=C(NC1=CC2C=NNC2C=C1)c1nscc1NCc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443921
Phase Preclinical
Structure Type MOL
InChI Key IYKXHDUZUCAQKC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
1.91
ALogP
7
HBA
3
HBD
91.3
PSA (Ų)
0.76
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 C17H16N6OS
MW 352.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.71

Activity Summary

IC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.09 6.09 820.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 5.96 5.96 1090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 820.0 nM 6.09 Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in pres... 19124243
Vascular endothelial growth factor receptor 1 IC50 = 1090.0 nM 5.96 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 Vascular endothelial growth factor receptor 2 2
19124243 10.1016/j.bmcl.2008.12.078 Unchecked 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 Vascular endothelial growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine