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Compound Detail

CHEMBL255955

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Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255955
Phase Preclinical
Structure Type MOL
InChI Key LYHXSDWIWVVZPB-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
4.87
ALogP
4
HBA
4
HBD
108.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F3N6O
MW 412.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

IC50 11 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.77 8.68 1.7 6
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.7 8.7 2.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.52 8.52 3.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 8.3 8.3 5.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.15 8.15 7.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 4.93 4.93 11800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 1.7 nM 8.77 Inhibition of KDR by HTRF assay 18023347
Vascular endothelial growth factor receptor 2 IC50 = 1.7 nM 8.77 Inhibition of KDR kinase activity (unknown origin) -
Vascular endothelial growth factor receptor 2 IC50 = 1.7 nM 8.77 Inhibition of KDR kinase activity (unknown origin) -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2.0 nM 8.7 Inhibition of FLT3 by HTRF assay 18023347
Vascular endothelial growth factor receptor 2 IC50 = 2.6 nM 8.59 Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells 18023347
Vascular endothelial growth factor receptor 2 IC50 = 2.6 nM 8.59 Inhibition of KDR (unknown origin) in cell-based assay -
Vascular endothelial growth factor receptor 2 IC50 = 2.6 nM 8.59 Inhibition of KDR (unknown origin) in cell-based assay -
Macrophage colony-stimulating factor 1 receptor IC50 = 3.0 nM 8.52 Inhibition of CSF1R by HTRF assay 18023347
Vascular endothelial growth factor receptor 1 IC50 = 5.0 nM 8.3 Inhibition of FLT1 by HTRF assay 18023347
Mast/stem cell growth factor receptor Kit IC50 = 7.0 nM 8.15 Inhibition of cKit by HTRF assay 18023347
Tyrosine-protein kinase Fyn IC50 = 11800.0 nM 4.93 Inhibition of FYN by HTRF assay 18023347

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9926-4 Vascular endothelial growth factor receptor 2 4
18023347 10.1016/j.bmcl.2007.10.018 Vascular endothelial growth factor receptor 2 2
18023347 10.1016/j.bmcl.2007.10.018 Vascular endothelial growth factor receptor 1 1
18023347 10.1016/j.bmcl.2007.10.018 Receptor-type tyrosine-protein kinase FLT3 1
18023347 10.1016/j.bmcl.2007.10.018 Mast/stem cell growth factor receptor Kit 1
18023347 10.1016/j.bmcl.2007.10.018 Macrophage colony-stimulating factor 1 receptor 1
18023347 10.1016/j.bmcl.2007.10.018 Tyrosine-protein kinase Fyn 1

Data from ChEMBL 36 via Core Engine