Compound Detail

CHEMBL104519

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CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL104519
Phase	Preclinical
Structure Type	MOL
InChI Key	LAQJEWDIRFJSCE-IUXPMGMMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

2.59

ALogP

HBA

HBD

89.4

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.44

EC50 2 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.44	8.1467	3.7	3
NT-3 growth factor receptor CHEMBL5608	IC50	8.37	8.37	4.2	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	8.35	7.87	4.5	2
Tyrosine-protein kinase SYK CHEMBL2599	IC50	7.7	7.7	20.0	2
Low affinity immunoglobulin epsilon Fc receptor CHEMBL2940	EC50	6.96	6.96	110.0	1
Tyrosine-protein kinase SYK CHEMBL4364	EC50	6.96	6.96	110.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	3.66	nM	8.44	Inhibition of TrkA (unknown origin)	27318978
NT-3 growth factor receptor	IC50	=	4.25	nM	8.37	Inhibition of TrkC (unknown origin)	27318978
BDNF/NT-3 growth factors receptor	IC50	=	4.52	nM	8.35	Inhibition of TrkB (unknown origin)	27318978
High affinity nerve growth factor receptor	IC50	=	9.977	nM	8.0	Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect...	27318978
High affinity nerve growth factor receptor	IC50	=	10.0	nM	8.0	Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect...	27318978
Tyrosine-protein kinase SYK	IC50	=	20.0	nM	7.7	Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast...	12941345
Tyrosine-protein kinase SYK	IC50	=	20.0	nM	7.7	Inhibition of SYK	22257213
BDNF/NT-3 growth factors receptor	IC50	=	41.07	nM	7.39	Inhibition of GAL4 fused TrkB (unknown origin) expressed in MG87 cells transfect...	27318978
Low affinity immunoglobulin epsilon Fc receptor	EC50	=	110.0	nM	6.96	Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation a...	12941345
Tyrosine-protein kinase SYK	EC50	=	110.0	nM	6.96	Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulate...	22257213

PubMed	DOI	Target Context	# Activities
27318978	10.1016/j.ejmech.2016.06.003	High affinity nerve growth factor receptor	8
27318978	10.1016/j.ejmech.2016.06.003	BDNF/NT-3 growth factors receptor	5
27318978	10.1016/j.ejmech.2016.06.003	Unchecked	5
27318978	10.1016/j.ejmech.2016.06.003	Receptor tyrosine-protein kinase erbB-4	2
27318978	10.1016/j.ejmech.2016.06.003	Serine/threonine-protein kinase Chk2	2
27318978	10.1016/j.ejmech.2016.06.003	Calcium/calmodulin-dependent protein kinase kinase 2	2
27318978	10.1016/j.ejmech.2016.06.003	Calcium/calmodulin-dependent protein kinase type 1D	2
27318978	10.1016/j.ejmech.2016.06.003	Tyrosine-protein kinase BTK	2
27318978	10.1016/j.ejmech.2016.06.003	Aurora kinase B	2
27318978	10.1016/j.ejmech.2016.06.003	5'-AMP-activated protein kinase catalytic subunit alpha-1	2
27318978	10.1016/j.ejmech.2016.06.003	RAC-alpha serine/threonine-protein kinase	2
27318978	10.1016/j.ejmech.2016.06.003	Casein kinase I isoform delta	2
27318978	10.1016/j.ejmech.2016.06.003	Ephrin type-A receptor 2	2
27318978	10.1016/j.ejmech.2016.06.003	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
27318978	10.1016/j.ejmech.2016.06.003	Serine/threonine-protein kinase 3	2
27318978	10.1016/j.ejmech.2016.06.003	Myosin light chain kinase, smooth muscle	2
27318978	10.1016/j.ejmech.2016.06.003	MAP/microtubule affinity-regulating kinase 3	2
22257213	10.1021/jm201271b	Tyrosine-protein kinase SYK	2
27318978	10.1016/j.ejmech.2016.06.003	Casein kinase II subunit alpha	2
27318978	10.1016/j.ejmech.2016.06.003	Eukaryotic elongation factor 2 kinase	2

Data from ChEMBL 36 via Core Engine