Compound Detail

CHEMBL1271532

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c1cc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)ccc1OCCN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1271532
Phase	Preclinical
Structure Type	MOL
InChI Key	JRKYKAKARRYSSS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.4

MW (Da)

2.50

ALogP

HBA

HBD

80.6

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.4	8.4	4.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.0	8.0	10.0	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	7.57	7.57	27.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.03	7.03	94.0	1
AMP-activated protein kinase, AMPK CHEMBL2096907	IC50	6.85	6.85	140.0	1
Ribosomal protein S6 kinase alpha-1 CHEMBL2553	IC50	6.66	6.66	220.0	1
Ephrin type-A receptor 2 CHEMBL2068	IC50	6.52	6.52	300.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	IC50	=	4.0	nM	8.4	Inhibition of FLT1 by Hot Spot filtration binding assay	20932747
Vascular endothelial growth factor receptor 2	IC50	=	10.0	nM	8.0	Inhibition of KDR by Hot Spot filtration binding assay	20932747
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	27.0	nM	7.57	Inhibition of MNK1 by Hot Spot filtration binding assay	20932747
Tyrosine-protein kinase Lck	IC50	=	94.0	nM	7.03	Inhibition of LCK by Hot Spot filtration binding assay	20932747
AMP-activated protein kinase, AMPK	IC50	=	140.0	nM	6.85	Inhibition of human AMPK alpha-2/beta-1/gamma-1 by Hot Spot filtration binding a...	20932747
Ribosomal protein S6 kinase alpha-1	IC50	=	220.0	nM	6.66	Inhibition of RSK1 by Hot Spot filtration binding assay	20932747
Ephrin type-A receptor 2	IC50	=	300.0	nM	6.52	Inhibition of EphA2 by Hot Spot filtration binding assay	20932747
Proto-oncogene tyrosine-protein kinase Src	IC50	=	3300.0	nM	5.48	Inhibition of c-SRC by Hot Spot filtration binding assay	20932747

PubMed	DOI	Target Context	# Activities
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