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Compound Detail

CHEMBL1807392

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CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1807392
Phase Preclinical
Structure Type MOL
InChI Key RRKKHABFIOHAOI-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
3.88
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.34
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 C27H28N6O3S
MW 516.63
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.01

Activity Summary

IC50 7 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.96 7.925 11.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.89 6.89 130.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.68 6.68 210.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.47 6.47 340.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 551.0 ng.hr.mL-1 Rattus norvegicus
CL 102.4 mL.min-1.kg-1 Rattus norvegicus
T1/2 4.5 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 = 11.0 nM 7.96 Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) tra... 23618709
Receptor-type tyrosine-protein kinase FLT3 IC50 = 13.0 nM 7.89 Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf... 21708468
Vascular endothelial growth factor receptor 2 IC50 = 130.0 nM 6.89 Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after ... 21708468
Vascular endothelial growth factor receptor 2 IC50 = 130.0 nM 6.89 Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) trans... 23618709
Vascular endothelial growth factor receptor 1 IC50 = 210.0 nM 6.68 Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after ... 21708468
Aurora kinase A IC50 = 340.0 nM 6.47 Inhibition of recombinant GST-tagged Aurora A expressed in Sf9 insect cells afte... 21708468
Aurora kinase A IC50 = 340.0 nM 6.47 Inhibition of recombinant GST tagged Aurora A kinase (123 to 401) (unknown origi... 23618709

Literature References

PubMed DOI Target Context # Activities
21708468 10.1016/j.bmc.2011.06.016 Rattus norvegicus 4
21708468 10.1016/j.bmc.2011.06.016 Mus musculus 2
21708468 10.1016/j.bmc.2011.06.016 Aurora kinase A 1
21708468 10.1016/j.bmc.2011.06.016 Receptor-type tyrosine-protein kinase FLT3 1
21708468 10.1016/j.bmc.2011.06.016 MOLM-13 1
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
23618709 10.1016/j.bmc.2013.03.083 MOLM-13 1
23618709 10.1016/j.bmc.2013.03.083 Aurora kinase A 1
23618709 10.1016/j.bmc.2013.03.083 Vascular endothelial growth factor receptor 2 1
23618709 10.1016/j.bmc.2013.03.083 Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine