Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4453304

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453304
Phase Preclinical
Structure Type MOL
InChI Key VEVUBFZLKUNGER-ORTFMNFGSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
2.54
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O7
MW 398.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.51

Activity Summary

IC50 5 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 3
CHEMBL1955
 IC50 8.96 8.96 1.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.45 8.45 3.6 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.36 8.36 4.4 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.19 6.19 644.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.07 6.07 845.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 3 IC50 = 1.1 nM 8.96 Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-A... 31513411
Vascular endothelial growth factor receptor 2 IC50 = 3.56 nM 8.45 Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-A... 31513411
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4.37 nM 8.36 Inhibition of human FLT3 using EAIYAAPFAKKK substrate and [gamma-33P]-ATP by rad... 31513411
Platelet-derived growth factor receptor alpha IC50 = 644.0 nM 6.19 Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) substrate and [gamma-33... 31513411
Vascular endothelial growth factor receptor 1 IC50 = 845.0 nM 6.07 Inhibition of human VEGFR1 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-A... 31513411

Literature References

PubMed DOI Target Context # Activities
31513411 10.1021/acs.jmedchem.9b01025 Receptor-type tyrosine-protein kinase FLT3 32
31513411 10.1021/acs.jmedchem.9b01025 Vascular endothelial growth factor receptor 3 7
31513411 10.1021/acs.jmedchem.9b01025 Vascular endothelial growth factor receptor 2 5
31513411 10.1021/acs.jmedchem.9b01025 HUVEC 4
31513411 10.1021/acs.jmedchem.9b01025 MOLM-14 4
31513411 10.1021/acs.jmedchem.9b01025 MV4-11 4
31513411 10.1021/acs.jmedchem.9b01025 Unchecked 3
31513411 10.1021/acs.jmedchem.9b01025 Platelet-derived growth factor receptor alpha 2
31513411 10.1021/acs.jmedchem.9b01025 Vascular endothelial growth factor receptor 1 2
31513411 10.1021/acs.jmedchem.9b01025 Mast/stem cell growth factor receptor Kit 2
31513411 10.1021/acs.jmedchem.9b01025 Mus musculus 2
31513411 10.1021/acs.jmedchem.9b01025 BaF3 1
31513411 10.1021/acs.jmedchem.9b01025 ADMET 1

Data from ChEMBL 36 via Core Engine