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Compound Detail

CHEMBL2348996

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Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348996
Phase Preclinical
Structure Type MOL
InChI Key IFFBOVLYGJAFKB-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
3.16
ALogP
8
HBA
2
HBD
115.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N7O3
MW 431.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.31

Activity Summary

IC50 10 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 9.72 9.04 0.2 4
HUVEC
CHEMBL613979
 IC50 8.77 8.77 1.7 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.26 8.26 5.5 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 8.13 8.13 7.4 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.64 7.64 23.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 0.19 nM 9.72 Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substr... 23498918
Vascular endothelial growth factor receptor 2 IC50 = 1.4 nM 8.85 Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substr... 23498918
Vascular endothelial growth factor receptor 2 IC50 = 1.4 nM 8.85 Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaS... 23755884
HUVEC IC50 = 1.7 nM 8.77 Antiproliferative activity against VEGF-stimulated HUVECs after 5 days by WST-8 ... 23498918
HUVEC IC50 = 1.7 nM 8.77 Antiproliferative activity against VEGF-treated HUVEC after 5 days by WST-8 assa... 23755884
Vascular endothelial growth factor receptor 2 IC50 = 1.8 nM 8.74 Inhibition of VEGFR2 (unknown origin) using biotinylated poly(Glu:Tyr) as substr... 23498918
Platelet-derived growth factor receptor beta IC50 = 5.5 nM 8.26 Inhibition of PDGFRbeta (unknown origin) using biotinylated poly-GluTyr as subst... 23755884
Vascular endothelial growth factor receptor 1 IC50 = 7.4 nM 8.13 Inhibition of VEGFR1 (unknown origin) using biotinylated poly-GluTyr as substrat... 23755884
Mast/stem cell growth factor receptor Kit IC50 = 23.0 nM 7.64 Inhibition of c-Kit (unknown origin) using biotinylated poly-GluTyr as substrate... 23755884
Aurora kinase A IC50 = 360.0 nM 6.44 Inhibition of aurora A (unknown origin) in presence of [gamma-33P]-ATP 23755884

Literature References

PubMed DOI Target Context # Activities
23498918 10.1016/j.bmc.2013.01.074 Vascular endothelial growth factor receptor 2 3
23498918 10.1016/j.bmc.2013.01.074 No relevant target 2
23755884 10.1016/j.bmc.2013.04.042 Aurora kinase A 1
24216091 10.1016/j.bmc.2013.10.028 Hepatocyte growth factor receptor 1
24216091 10.1016/j.bmc.2013.10.028 NON-PROTEIN TARGET 1
23755884 10.1016/j.bmc.2013.04.042 Vascular endothelial growth factor receptor 2 1
23755884 10.1016/j.bmc.2013.04.042 HUVEC 1
23755884 10.1016/j.bmc.2013.04.042 No relevant target 1
23755884 10.1016/j.bmc.2013.04.042 Vascular endothelial growth factor receptor 1 1
23755884 10.1016/j.bmc.2013.04.042 Platelet-derived growth factor receptor beta 1
23755884 10.1016/j.bmc.2013.04.042 Mast/stem cell growth factor receptor Kit 1
23755884 10.1016/j.bmc.2013.04.042 Angiopoietin-1 receptor 1
23755884 10.1016/j.bmc.2013.04.042 Serine/threonine-protein kinase B-raf 1
23755884 10.1016/j.bmc.2013.04.042 Mitogen-activated protein kinase 14 1
23755884 10.1016/j.bmc.2013.04.042 Liver microsomes 1
23755884 10.1016/j.bmc.2013.04.042 Liver 1
23498918 10.1016/j.bmc.2013.01.074 HUVEC 1
23498918 10.1016/j.bmc.2013.01.074 Serine/threonine-protein kinase B-raf 1
23498918 10.1016/j.bmc.2013.01.074 Liver microsomes 1
23498918 10.1016/j.bmc.2013.01.074 Liver 1

Data from ChEMBL 36 via Core Engine