Compound Detail

CHEMBL1668413

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COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1668413
Phase	Preclinical
Structure Type	MOL
InChI Key	GLRILJLJSBHYAR-GXTWGEPZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.9

MW (Da)

4.02

ALogP

HBA

HBD

72.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	5.85	5.85	1400.0	1
Jurkat CHEMBL397	IC50	5.08	5.025	8400.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	4.8	4.8	16000.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	4.77	4.77	17000.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	4.33	4.33	47000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.03	4.03	93000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor alpha	IC50	=	1400.0	nM	5.85	Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins	21273066
Jurkat	IC50	=	8400.0	nM	5.08	Antiproliferative activity against human Jurkat cells after 48 hrs by celltiter ...	21273066
Jurkat	IC50	=	10600.0	nM	4.97	Antiproliferative activity against human Jurkat cells after 24 hrs by celltiter ...	21273066
Receptor-type tyrosine-protein kinase FLT3	IC50	=	16000.0	nM	4.8	Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 ...	21273066
Vascular endothelial growth factor receptor 3	IC50	=	17000.0	nM	4.77	Inhibition of human recombinant VEGFR3 in cell free system after 90 mins	21273066
Mast/stem cell growth factor receptor Kit	IC50	=	47000.0	nM	4.33	Inhibition of human recombinant c-kit kinase in cell free system after 30 mins	21273066
Vascular endothelial growth factor receptor 2	IC50	=	93000.0	nM	4.03	Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 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	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