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Compound Detail

CHEMBL1668417

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COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1668417
Phase Preclinical
Structure Type MOL
InChI Key OWTUABVVXBPDCL-MDUKQBBOSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

411.3
MW (Da)
4.26
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23BrO5
MW 411.29
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.63

Activity Summary

IC50 7 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.21 5.165 6100.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.15 5.15 7100.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 5.07 5.07 8600.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.62 4.62 24000.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 4.19 4.19 65000.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 6100.0 nM 5.21 Antiproliferative activity against human Jurkat cells after 24 hrs by celltiter ... 21273066
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7100.0 nM 5.15 Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 ... 21273066
Jurkat IC50 = 7500.0 nM 5.12 Antiproliferative activity against human Jurkat cells after 48 hrs by celltiter ... 21273066
Platelet-derived growth factor receptor alpha IC50 = 8600.0 nM 5.07 Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins 21273066
Vascular endothelial growth factor receptor 2 IC50 = 24000.0 nM 4.62 Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins 21273066
Vascular endothelial growth factor receptor 3 IC50 = 65000.0 nM 4.19 Inhibition of human recombinant VEGFR3 in cell free system after 90 mins 21273066
Mast/stem cell growth factor receptor Kit IC50 = 81000.0 nM 4.09 Inhibition of human recombinant c-kit kinase in cell free system after 30 mins 21273066

Literature References

PubMed DOI Target Context # Activities
21273066 10.1016/j.bmcl.2010.12.100 Jurkat 2
21273066 10.1016/j.bmcl.2010.12.100 Mast/stem cell growth factor receptor Kit 1
21273066 10.1016/j.bmcl.2010.12.100 Platelet-derived growth factor receptor alpha 1
21273066 10.1016/j.bmcl.2010.12.100 Receptor-type tyrosine-protein kinase FLT3 1
21273066 10.1016/j.bmcl.2010.12.100 Vascular endothelial growth factor receptor 3 1
21273066 10.1016/j.bmcl.2010.12.100 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine