Compound Detail

CHEMBL1668418

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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	CHEMBL1668418
Phase	Preclinical
Structure Type	MOL
InChI Key	HRKYCRIVTWSVJU-QMPRRMGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

3.66

ALogP

HBA

HBD

72.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	7.57	7.57	27.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.48	6.48	330.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.0	6.0	1000.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.89	5.89	1300.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.85	5.85	1400.0	1
Jurkat CHEMBL397	IC50	5.05	5.005	8900.0	2
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.04	5.04	9200.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	4.66	4.66	22000.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	4.29	4.29	51000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor alpha	IC50	=	27.0	nM	7.57	Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins	21273066
Receptor-type tyrosine-protein kinase FLT3	IC50	=	330.0	nM	6.48	Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 ...	21273066
Vascular endothelial growth factor receptor 2	IC50	=	1000.0	nM	6.0	Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins	21273066
Mast/stem cell growth factor receptor Kit	IC50	=	1300.0	nM	5.89	Inhibition of human recombinant c-kit kinase in cell free system after 30 mins	21273066
Vascular endothelial growth factor receptor 3	IC50	=	1400.0	nM	5.85	Inhibition of human recombinant VEGFR3 in cell free system after 90 mins	21273066
Jurkat	IC50	=	8900.0	nM	5.05	Antiproliferative activity against human Jurkat cells after 48 hrs by celltiter ...	21273066
Platelet-derived growth factor receptor beta	IC50	=	9200.0	nM	5.04	Inhibition of human recombinant PDGFRbeta expressed in insect cells after 30 min...	21273066
Jurkat	IC50	=	11000.0	nM	4.96	Antiproliferative activity against human Jurkat cells after 24 hrs by celltiter ...	21273066
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	22000.0	nM	4.66	Inhibition of human recombinant MEK1 expressed in insect cells after 20 mins	21273066
Vascular endothelial growth factor receptor 1	IC50	=	51000.0	nM	4.29	Inhibition of human recombinant VEGFR1 expressed in Sf9 cells after 10 mins	21273066

PubMed	DOI	Target Context	# Activities
21273066	10.1016/j.bmcl.2010.12.100	Jurkat	2
21273066	10.1016/j.bmcl.2010.12.100	Mitogen-activated protein kinase 3	1
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	Mitogen-activated protein kinase 1	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	Glycogen synthase kinase-3 alpha	1
21273066	10.1016/j.bmcl.2010.12.100	Glycogen synthase kinase-3 beta	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