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Compound Detail

CHEMBL515880

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O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515880
Phase Preclinical
Structure Type MOL
InChI Key QTSMTVDWAMIJBE-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.42
ALogP
5
HBA
2
HBD
66.9
PSA (Ų)
0.69
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 C17H13F3N4OS
MW 378.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.87

Activity Summary

IC50 3 meas. best 7.39
Ki 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.39 7.33 41.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 6.89 6.845 130.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 41.0 nM 7.39 Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in pres... 19124243
Vascular endothelial growth factor receptor 2 IC50 = 54.0 nM 7.27 Inhibition of VEGFR2 expressed in HEK293 cells assessed as inhibition of recepto... 19124243
Vascular endothelial growth factor receptor 2 Ki = 130.0 nM 6.89 Inhibition of VEGFR2 at IC90 concentration by ATP based competition assay 19124243
Vascular endothelial growth factor receptor 2 Ki = 160.0 nM 6.8 Inhibition of VEGFR2 at IC50 concentration by ATP based competition assay 19124243
Vascular endothelial growth factor receptor 1 IC50 = 170.0 nM 6.77 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 4
- 10.6019/CHEMBL4888484 Plasmodium falciparum 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 Caco-2 1

Data from ChEMBL 36 via Core Engine