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Compound Detail

CHEMBL382517

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

Basic Information

ChEMBL ID CHEMBL382517
Phase Preclinical
Structure Type MOL
InChI Key BTDHMLNFQMGPGD-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

409.9
MW (Da)
5.55
ALogP
5
HBA
3
HBD
92.9
PSA (Ų)
0.41
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 C20H16ClN5OS
MW 409.90
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.76

Activity Summary

IC50 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.66 7.66 21.9 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.55 7.4825 28.0 4
Angiopoietin-1 receptor
CHEMBL4128
 IC50 6.68 6.68 208.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast/stem cell growth factor receptor Kit IC50 = 22.0 nM 7.66 Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for ... 16162008
Mast/stem cell growth factor receptor Kit IC50 = 22.0 nM 7.66 Inhibition of c-Kit by HTRF method 19892442
Mast/stem cell growth factor receptor Kit IC50 = 21.88 nM 7.66 Inhibition of cKIT 17293140
Vascular endothelial growth factor receptor 2 IC50 = 28.0 nM 7.55 Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibr... 16162008
Vascular endothelial growth factor receptor 2 IC50 = 35.0 nM 7.46 Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with... 16162008
Vascular endothelial growth factor receptor 2 IC50 = 35.0 nM 7.46 Inhibition of KDR 17306530
Vascular endothelial growth factor receptor 2 IC50 = 34.67 nM 7.46 Inhibition of KDR 17293140
Angiopoietin-1 receptor IC50 = 210.0 nM 6.68 Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/we... 16162008
Angiopoietin-1 receptor IC50 = 208.93 nM 6.68 Inhibition of Tie2 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