Compound Detail

CHEMBL1271480

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O=c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)c[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1271480
Phase	Preclinical
Structure Type	MOL
InChI Key	WMXDIPVFXWNELM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

2.46

ALogP

HBA

HBD

84.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	7.35	7.35	45.0	1
AMP-activated protein kinase, AMPK CHEMBL2096907	IC50	7.22	7.22	60.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.21	7.21	61.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.0	7.0	100.0	1
Ephrin type-A receptor 2 CHEMBL2068	IC50	6.58	6.58	260.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.37	6.37	430.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	6.33	6.33	470.0	1
Ribosomal protein S6 kinase alpha-1 CHEMBL2553	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	45.0	nM	7.35	Inhibition of MNK1 by Hot Spot filtration binding assay	20932747
AMP-activated protein kinase, AMPK	IC50	=	60.0	nM	7.22	Inhibition of human AMPK alpha-2/beta-1/gamma-1 by Hot Spot filtration binding a...	20932747
Proto-oncogene tyrosine-protein kinase Src	IC50	=	61.0	nM	7.21	Inhibition of c-SRC by Hot Spot filtration binding assay	20932747
Vascular endothelial growth factor receptor 2	IC50	=	100.0	nM	7.0	Inhibition of KDR by Hot Spot filtration binding assay	20932747
Ephrin type-A receptor 2	IC50	=	260.0	nM	6.58	Inhibition of EphA2 by Hot Spot filtration binding assay	20932747
Tyrosine-protein kinase Lck	IC50	=	430.0	nM	6.37	Inhibition of LCK by Hot Spot filtration binding assay	20932747
Vascular endothelial growth factor receptor 1	IC50	=	470.0	nM	6.33	Inhibition of FLT1 by Hot Spot filtration binding assay	20932747
Ribosomal protein S6 kinase alpha-1	IC50	=	2100.0	nM	5.68	Inhibition of RSK1 by Hot Spot filtration binding assay	20932747

PubMed	DOI	Target Context	# Activities
20932747	10.1016/j.bmcl.2010.09.088	Unchecked	2
20932747	10.1016/j.bmcl.2010.09.088	AMP-activated protein kinase, AMPK	1
20932747	10.1016/j.bmcl.2010.09.088	Proto-oncogene tyrosine-protein kinase Src	1
20932747	10.1016/j.bmcl.2010.09.088	Ephrin type-A receptor 2	1
20932747	10.1016/j.bmcl.2010.09.088	Vascular endothelial growth factor receptor 1	1
20932747	10.1016/j.bmcl.2010.09.088	Receptor-type tyrosine-protein kinase FLT3	1
20932747	10.1016/j.bmcl.2010.09.088	Vascular endothelial growth factor receptor 2	1
20932747	10.1016/j.bmcl.2010.09.088	Tyrosine-protein kinase Lck	1
20932747	10.1016/j.bmcl.2010.09.088	MAP kinase-interacting serine/threonine-protein kinase 1	1
20932747	10.1016/j.bmcl.2010.09.088	Ribosomal protein S6 kinase alpha-1	1

Data from ChEMBL 36 via Core Engine