Compound Detail

CHEMBL1271642

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NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(O)c(O)c3)o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1271642
Phase	Preclinical
Structure Type	MOL
InChI Key	OOPUEIPMZHMRKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

2.14

ALogP

HBA

HBD

138.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	7.13	7.13	74.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.0	7.0	100.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.89	6.89	130.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.01	6.01	970.0	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	5.66	5.66	2200.0	1
AMP-activated protein kinase, AMPK CHEMBL2096907	IC50	5.54	5.54	2900.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.5	5.5	3200.0	1
Ribosomal protein S6 kinase alpha-1 CHEMBL2553	IC50	5.47	5.47	3400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	IC50	=	74.0	nM	7.13	Inhibition of FLT1 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
Receptor-type tyrosine-protein kinase FLT3	IC50	=	130.0	nM	6.89	Inhibition of FLT3 by Hot Spot filtration binding assay	20932747
Tyrosine-protein kinase Lck	IC50	=	970.0	nM	6.01	Inhibition of LCK by Hot Spot filtration binding assay	20932747
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	2200.0	nM	5.66	Inhibition of MNK1 by Hot Spot filtration binding assay	20932747
AMP-activated protein kinase, AMPK	IC50	=	2900.0	nM	5.54	Inhibition of human AMPK alpha-2/beta-1/gamma-1 by Hot Spot filtration binding a...	20932747
Proto-oncogene tyrosine-protein kinase Src	IC50	=	3200.0	nM	5.5	Inhibition of c-SRC by Hot Spot filtration binding assay	20932747
Ribosomal protein S6 kinase alpha-1	IC50	=	3400.0	nM	5.47	Inhibition of RSK1 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