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Compound Detail

CHEMBL2206666

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O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206666
Phase Preclinical
Structure Type MOL
InChI Key BRFOGQVFBWDQGX-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

398.3
MW (Da)
4.79
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13F3N4O2
MW 398.34
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.24

Activity Summary

IC50 12 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.15 7.64 7.1 3
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 8.08 8.08 8.4 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 7.89 7.89 13.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.82 7.82 15.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.92 6.92 120.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 6.54 6.54 290.0 1
HUVEC
CHEMBL613979
 IC50 6.19 6.19 650.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 5.38 5.38 4200.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.29 5.29 5100.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 7.1 nM 8.15 Inhibition of human VEGFR2 for 5 mins prior to addition of 10 uM ATP using poly-... 23123015
Vascular endothelial growth factor receptor 1 IC50 = 8.4 nM 8.08 Inhibition of VEGFR1 by AlphaScreen analysis 23123015
Platelet-derived growth factor receptor alpha IC50 = 13.0 nM 7.89 Inhibition of PDGFRalpha by AlphaScreen analysis 23123015
Platelet-derived growth factor receptor beta IC50 = 15.0 nM 7.82 Inhibition of PDGFRbeta by AlphaScreen analysis 23123015
Vascular endothelial growth factor receptor 2 IC50 = 35.0 nM 7.46 Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substr... 23498918
Vascular endothelial growth factor receptor 2 IC50 = 49.0 nM 7.31 Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substr... 23498918
Mast/stem cell growth factor receptor Kit IC50 = 120.0 nM 6.92 Inhibition of c-Kit by AlphaScreen analysis 23123015
Serine/threonine-protein kinase B-raf IC50 = 290.0 nM 6.54 Inhibition of B-raf using [gamma-33P]ATP by AlphaScreen analysis 23123015
HUVEC IC50 = 650.0 nM 6.19 Antiproliferative activity against VEGF-stimulated HUVECs after 5 days by WST-8 ... 23498918
Fibroblast growth factor receptor 3 IC50 = 4200.0 nM 5.38 Inhibition of FGFR3 by AlphaScreen analysis 23123015
Angiopoietin-1 receptor IC50 = 5100.0 nM 5.29 Inhibition of Tie-2 by AlphaScreen analysis 23123015
Fibroblast growth factor receptor 1 IC50 = 5100.0 nM 5.29 Inhibition of FGFR1 by AlphaScreen analysis 23123015

Literature References

PubMed DOI Target Context # Activities
23498918 10.1016/j.bmc.2013.01.074 Vascular endothelial growth factor receptor 2 2
23123015 10.1016/j.bmc.2012.10.004 Insulin-like growth factor 1 receptor 1
23123015 10.1016/j.bmc.2012.10.004 Insulin receptor 1
23123015 10.1016/j.bmc.2012.10.004 Angiopoietin-1 receptor 1
23123015 10.1016/j.bmc.2012.10.004 Hepatocyte growth factor receptor 1
23123015 10.1016/j.bmc.2012.10.004 Glycogen synthase kinase-3 beta 1
23123015 10.1016/j.bmc.2012.10.004 Serine/threonine-protein kinase B-raf 1
23123015 10.1016/j.bmc.2012.10.004 Mast/stem cell growth factor receptor Kit 1
23123015 10.1016/j.bmc.2012.10.004 Fibroblast growth factor receptor 4 1
23123015 10.1016/j.bmc.2012.10.004 Fibroblast growth factor receptor 3 1
23123015 10.1016/j.bmc.2012.10.004 Fibroblast growth factor receptor 1 1
23123015 10.1016/j.bmc.2012.10.004 Platelet-derived growth factor receptor beta 1
23123015 10.1016/j.bmc.2012.10.004 Platelet-derived growth factor receptor alpha 1
23123015 10.1016/j.bmc.2012.10.004 Vascular endothelial growth factor receptor 1 1
23123015 10.1016/j.bmc.2012.10.004 Vascular endothelial growth factor receptor 2 1
23498918 10.1016/j.bmc.2013.01.074 HUVEC 1

Data from ChEMBL 36 via Core Engine