Compound Detail

CHEMBL2071201

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Cn1cc(Nc2ncc(Br)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2071201
Phase	Preclinical
Structure Type	MOL
InChI Key	GEATXDJAPAHPTP-FIDNZITISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.3

MW (Da)

1.80

ALogP

HBA

HBD

110.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	9.0	9.0	1.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	9.0	9.0	1.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	8.7	8.7	2.0	1
Aurora kinase A CHEMBL4722	IC50	8.52	8.52	3.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.22	8.0533	6.0	3
Tyrosine-protein kinase Lck CHEMBL258	IC50	8.15	8.15	7.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.47	7.47	34.0	1
Aurora kinase B CHEMBL2185	IC50	7.38	7.38	42.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	7.36	7.36	44.0	1
Protein kinase C epsilon type CHEMBL3582	IC50	7.09	7.09	82.0	1
Wee1-like protein kinase CHEMBL5491	IC50	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	IC50	=	1.0	nM	9.0	Inhibition of Flt3 by TR-FRET analysis	22695126
Platelet-derived growth factor receptor alpha	IC50	=	1.0	nM	9.0	Inhibition of PDGFRalpha by TR-FRET analysis	22695126
Fibroblast growth factor receptor 2	IC50	=	2.0	nM	8.7	Inhibition of FGFR2 by TR-FRET analysis	22695126
Aurora kinase A	IC50	=	3.0	nM	8.52	Inhibition of Aurora A by TR-FRET analysis	22695126
Vascular endothelial growth factor receptor 2	IC50	=	6.0	nM	8.22	Inhibition of KDR by TR-FRET analysis	22695126
Tyrosine-protein kinase Lck	IC50	=	7.0	nM	8.15	Inhibition of Lck by TR-FRET analysis	22695126
Vascular endothelial growth factor receptor 2	IC50	=	9.0	nM	8.05	Inhibition of human KDR autophosphorylation expressed in mouse NIH/3T3 cells	22695126
Vascular endothelial growth factor receptor 2	IC50	=	13.0	nM	7.89	Inhibition of KDR by HTRF analysis in presence of 1 mM ATP	22695126
Glycogen synthase kinase-3 beta	IC50	=	34.0	nM	7.47	Inhibition of GSK3beta by TR-FRET analysis	22695126
Aurora kinase B	IC50	=	42.0	nM	7.38	Inhibition of Aurora B kinase by HTRF analysis in presence of 1 mM ATP	22695126
Tyrosine-protein kinase SYK	IC50	=	44.0	nM	7.36	Inhibition of Syk by TR-FRET analysis	22695126
Protein kinase C epsilon type	IC50	=	82.0	nM	7.09	Inhibition of PKCepsilon by TR-FRET analysis	22695126
Wee1-like protein kinase	IC50	=	2800.0	nM	5.55	Inhibition of Wee1 by TR-FRET analysis	22695126

PubMed	DOI	Target Context	# Activities
22695126	10.1016/j.bmcl.2012.05.067	Vascular endothelial growth factor receptor 2	3
22695126	10.1016/j.bmcl.2012.05.067	Mus musculus	2
22695126	10.1016/j.bmcl.2012.05.067	Aurora kinase B	1
22695126	10.1016/j.bmcl.2012.05.067	NCI-H1299	1
22695126	10.1016/j.bmcl.2012.05.067	DOHH-2	1
22695126	10.1016/j.bmcl.2012.05.067	Aurora kinase A	1
22695126	10.1016/j.bmcl.2012.05.067	Receptor-type tyrosine-protein kinase FLT3	1
22695126	10.1016/j.bmcl.2012.05.067	Glycogen synthase kinase-3 beta	1
22695126	10.1016/j.bmcl.2012.05.067	Platelet-derived growth factor receptor alpha	1
22695126	10.1016/j.bmcl.2012.05.067	Tyrosine-protein kinase Lck	1
22695126	10.1016/j.bmcl.2012.05.067	Fibroblast growth factor receptor 2	1
22695126	10.1016/j.bmcl.2012.05.067	Tyrosine-protein kinase SYK	1
22695126	10.1016/j.bmcl.2012.05.067	Protein kinase C epsilon type	1
22695126	10.1016/j.bmcl.2012.05.067	Wee1-like protein kinase	1

Data from ChEMBL 36 via Core Engine