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Compound Detail

CHEMBL2348989

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O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CCOCC4)cn3n2)c1)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348989
Phase Preclinical
Structure Type MOL
InChI Key WFIZKEJDQNESRZ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

525.5
MW (Da)
5.16
ALogP
7
HBA
2
HBD
106.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22F3N5O4
MW 525.49
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.95

Activity Summary

IC50 7 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.96 8.4075 1.1 4
HUVEC
CHEMBL613979
 IC50 8.04 8.04 9.1 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.37 6.395 43.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 1.1 nM 8.96 Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substr... 23498918
Vascular endothelial growth factor receptor 2 IC50 = 3.1 nM 8.51 Inhibition of VEGFR2 (unknown origin) 24424304
Vascular endothelial growth factor receptor 2 IC50 = 6.9 nM 8.16 Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substr... 23498918
HUVEC IC50 = 9.1 nM 8.04 Antiproliferative activity against VEGF-stimulated HUVECs after 5 days by WST-8 ... 23498918
Vascular endothelial growth factor receptor 2 IC50 = 10.0 nM 8.0 Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substr... 23498918
Serine/threonine-protein kinase B-raf IC50 = 43.0 nM 7.37 Inhibition of BRAF (unknown origin) 24424304
Serine/threonine-protein kinase B-raf IC50 = 3800.0 nM 5.42 Inhibition of BRAF V600E mutant-mediated MEK phosphorylation in human HT-29 cell... 24424304

Literature References

PubMed DOI Target Context # Activities
23498918 10.1016/j.bmc.2013.01.074 Vascular endothelial growth factor receptor 2 3
24424304 10.1016/j.ejmech.2013.11.018 Serine/threonine-protein kinase B-raf 2
23498918 10.1016/j.bmc.2013.01.074 HUVEC 1
24424304 10.1016/j.ejmech.2013.11.018 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine