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Compound Detail

CHEMBL370325

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Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370325
Phase Preclinical
Structure Type MOL
InChI Key BCZYLNWFHXDTAQ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
5.91
ALogP
5
HBA
3
HBD
92.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F3N5OS
MW 443.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.72

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.0 7.46 10.0 4
Angiopoietin-1 receptor
CHEMBL4128
 IC50 7.0 7.0 100.0 2
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.85 6.85 140.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 10.0 nM 8.0 Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibr... 16162008
Vascular endothelial growth factor receptor 2 IC50 = 52.0 nM 7.28 Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with... 16162008
Vascular endothelial growth factor receptor 2 IC50 = 52.0 nM 7.28 Inhibition of KDR 17306530
Vascular endothelial growth factor receptor 2 IC50 = 52.48 nM 7.28 Inhibition of KDR 17293140
Angiopoietin-1 receptor IC50 = 100.0 nM 7.0 Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/we... 16162008
Angiopoietin-1 receptor IC50 = 100.0 nM 7.0 Inhibition of Tie2 17293140
Mast/stem cell growth factor receptor Kit IC50 = 140.0 nM 6.85 Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for ... 16162008
Mast/stem cell growth factor receptor Kit IC50 = 140.0 nM 6.85 Inhibition of c-Kit by HTRF method 19892442
Mast/stem cell growth factor receptor Kit IC50 = 141.25 nM 6.85 Inhibition of cKIT 17293140

Literature References

PubMed DOI Target Context # Activities
16162008 10.1021/jm050458h Vascular endothelial growth factor receptor 2 2
16162008 10.1021/jm050458h Mast/stem cell growth factor receptor Kit 1
16162008 10.1021/jm050458h Angiopoietin-1 receptor 1
16162008 10.1021/jm050458h Mus musculus 1
17306530 10.1016/j.bmcl.2007.01.089 Vascular endothelial growth factor receptor 2 1
19892442 10.1016/j.ejmech.2009.09.013 Mast/stem cell growth factor receptor Kit 1
17293140 10.1016/j.jmgm.2006.12.001 Vascular endothelial growth factor receptor 2 1
17293140 10.1016/j.jmgm.2006.12.001 Mast/stem cell growth factor receptor Kit 1
17293140 10.1016/j.jmgm.2006.12.001 Angiopoietin-1 receptor 1

Data from ChEMBL 36 via Core Engine