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Compound Detail

CHEMBL1807483

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Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1807483
Phase Preclinical
Structure Type MOL
InChI Key QWLOMYFDXCOOFH-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
3.47
ALogP
8
HBA
3
HBD
119.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N8O2S
MW 504.62
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -2.12

Activity Summary

IC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.22 8.22 6.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.54 6.54 290.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.54 6.54 290.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.51 6.51 310.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1402.0 ng.hr.mL-1 Rattus norvegicus
CL 57.4 mL.min-1.kg-1 Rattus norvegicus
T1/2 4.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6.0 nM 8.22 Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf... 21708468
Vascular endothelial growth factor receptor 2 IC50 = 290.0 nM 6.54 Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after ... 21708468
Aurora kinase A IC50 = 290.0 nM 6.54 Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells afte... 21708468
Vascular endothelial growth factor receptor 1 IC50 = 310.0 nM 6.51 Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after ... 21708468

Literature References

PubMed DOI Target Context # Activities
21708468 10.1016/j.bmc.2011.06.016 MOLM-13 5
21708468 10.1016/j.bmc.2011.06.016 Rattus norvegicus 4
21708468 10.1016/j.bmc.2011.06.016 MV4-11 4
21708468 10.1016/j.bmc.2011.06.016 Mus musculus 3
21708468 10.1016/j.bmc.2011.06.016 Vascular endothelial growth factor receptor 1 1
21708468 10.1016/j.bmc.2011.06.016 Vascular endothelial growth factor receptor 2 1
21708468 10.1016/j.bmc.2011.06.016 Receptor-type tyrosine-protein kinase FLT3 1
21708468 10.1016/j.bmc.2011.06.016 MOLT-4 1
21708468 10.1016/j.bmc.2011.06.016 U-937 1
21708468 10.1016/j.bmc.2011.06.016 K562 1
21708468 10.1016/j.bmc.2011.06.016 NON-PROTEIN TARGET 1
21708468 10.1016/j.bmc.2011.06.016 Macrophage colony-stimulating factor 1 receptor 1
21708468 10.1016/j.bmc.2011.06.016 Platelet-derived growth factor receptor beta 1
21708468 10.1016/j.bmc.2011.06.016 Platelet-derived growth factor receptor alpha 1
21708468 10.1016/j.bmc.2011.06.016 Mast/stem cell growth factor receptor Kit 1
21708468 10.1016/j.bmc.2011.06.016 Vascular endothelial growth factor receptor 3 1
21708468 10.1016/j.bmc.2011.06.016 Proto-oncogene tyrosine-protein kinase Src 1
21708468 10.1016/j.bmc.2011.06.016 Proto-oncogene tyrosine-protein kinase receptor Ret 1
21708468 10.1016/j.bmc.2011.06.016 High affinity nerve growth factor receptor 1
21708468 10.1016/j.bmc.2011.06.016 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine