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Compound Detail

CHEMBL371329

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Cc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371329
Phase Preclinical
Structure Type MOL
InChI Key UKICZFWMZQMZGK-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
5.20
ALogP
5
HBA
3
HBD
92.9
PSA (Ų)
0.45
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 C21H19N5OS
MW 389.48
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

IC50 11 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.52 8.295 3.0 4
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.05 8.05 8.9 4
Angiopoietin-1 receptor
CHEMBL4128
 IC50 6.96 6.96 109.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 3.0 nM 8.52 Inhibition of KDR 17306530
Vascular endothelial growth factor receptor 2 IC50 = 6.0 nM 8.22 Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with... 16162008
Vascular endothelial growth factor receptor 2 IC50 = 6.026 nM 8.22 Inhibition of KDR 17293140
Vascular endothelial growth factor receptor 2 IC50 = 6.0 nM 8.22 Inhibition of Kdr kinase 16783341
Mast/stem cell growth factor receptor Kit IC50 = 9.0 nM 8.05 Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for ... 16162008
Mast/stem cell growth factor receptor Kit IC50 = 9.0 nM 8.05 Inhibition of c-Kit by HTRF method 19892442
Mast/stem cell growth factor receptor Kit IC50 = 8.913 nM 8.05 Inhibition of cKIT 17293140
Mast/stem cell growth factor receptor Kit IC50 = 9.0 nM 8.05 Inhibition of c-Kit 16783341
Angiopoietin-1 receptor IC50 = 110.0 nM 6.96 Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/we... 16162008
Angiopoietin-1 receptor IC50 = 109.65 nM 6.96 Inhibition of Tie2 17293140
Angiopoietin-1 receptor IC50 = 110.0 nM 6.96 Inhibition of Tie2 kinase 16783341

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
16783341 10.1038/nchembio799 Vascular endothelial growth factor receptor 2 1
16783341 10.1038/nchembio799 Mast/stem cell growth factor receptor Kit 1
16783341 10.1038/nchembio799 Angiopoietin-1 receptor 1

Data from ChEMBL 36 via Core Engine