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Compound Detail

CHEMBL1668420

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

Basic Information

ChEMBL ID CHEMBL1668420
Phase Preclinical
Structure Type MOL
InChI Key HRKYCRIVTWSVJU-ZONRLMOZSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.66
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.80
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 C19H22O5
MW 330.38
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.85

Activity Summary

IC50 8 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.35 6.35 450.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.23 6.23 590.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.85 5.85 1400.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 5.8 5.8 1600.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.64 5.64 2300.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 4.82 4.82 15000.0 1
Jurkat
CHEMBL397
 IC50 4.81 4.76 15400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor alpha IC50 = 450.0 nM 6.35 Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins 21273066
Receptor-type tyrosine-protein kinase FLT3 IC50 = 590.0 nM 6.23 Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 ... 21273066
Mast/stem cell growth factor receptor Kit IC50 = 1400.0 nM 5.85 Inhibition of human recombinant c-kit kinase in cell free system after 30 mins 21273066
Vascular endothelial growth factor receptor 3 IC50 = 1600.0 nM 5.8 Inhibition of human recombinant VEGFR3 in cell free system after 90 mins 21273066
Vascular endothelial growth factor receptor 2 IC50 = 2300.0 nM 5.64 Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins 21273066
Vascular endothelial growth factor receptor 1 IC50 = 15000.0 nM 4.82 Inhibition of human recombinant VEGFR1 expressed in Sf9 cells after 10 mins 21273066
Jurkat IC50 = 15400.0 nM 4.81 Antiproliferative activity against human Jurkat cells after 48 hrs by celltiter ... 21273066
Jurkat IC50 = 19500.0 nM 4.71 Antiproliferative activity against human Jurkat cells after 24 hrs by celltiter ... 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 Platelet-derived growth factor receptor beta 1
21273066 10.1016/j.bmcl.2010.12.100 Vascular endothelial growth factor receptor 1 1
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
21273066 10.1016/j.bmcl.2010.12.100 Dual specificity mitogen-activated protein kinase kinase 1 1

Data from ChEMBL 36 via Core Engine