Compound Detail

CHEMBL106226

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COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(S(N)(=O)=O)cc43)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL106226
Phase	Preclinical
Structure Type	MOL
InChI Key	SDSZFWFNRRXLGU-UUASQNMZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

369.4

MW (Da)

2.32

ALogP

HBA

HBD

114.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H15N3O4S
MW	369.40
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.86

Activity Summary

IC50 6 meas. best 8.07

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.07	7.35	8.5	3
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	8.07	8.07	8.5	1
NT-3 growth factor receptor CHEMBL5608	IC50	8.05	8.05	8.8	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	7.55	7.55	28.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	8.49	nM	8.07	Inhibition of TrkA (unknown origin)	27318978
BDNF/NT-3 growth factors receptor	IC50	=	8.53	nM	8.07	Inhibition of TrkB (unknown origin)	27318978
NT-3 growth factor receptor	IC50	=	8.82	nM	8.05	Inhibition of TrkC (unknown origin)	27318978
Tyrosine-protein kinase SYK	IC50	=	28.0	nM	7.55	Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast...	12941345
High affinity nerve growth factor receptor	IC50	=	103.0	nM	6.99	Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect...	27318978
High affinity nerve growth factor receptor	IC50	=	102.57	nM	6.99	Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect...	27318978

Literature References

PubMed	DOI	Target Context	# Activities
27318978	10.1016/j.ejmech.2016.06.003	High affinity nerve growth factor receptor	5
27318978	10.1016/j.ejmech.2016.06.003	Unchecked	4
27318978	10.1016/j.ejmech.2016.06.003	Receptor tyrosine-protein kinase erbB-4	2
27318978	10.1016/j.ejmech.2016.06.003	Insulin-like growth factor 1 receptor	2
27318978	10.1016/j.ejmech.2016.06.003	Ephrin type-A receptor 2	2
27318978	10.1016/j.ejmech.2016.06.003	Eukaryotic elongation factor 2 kinase	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	Casein kinase II subunit alpha	2
27318978	10.1016/j.ejmech.2016.06.003	Casein kinase I isoform delta	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	Glycogen synthase kinase-3 beta	2
27318978	10.1016/j.ejmech.2016.06.003	Vascular endothelial growth factor receptor 1	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

Data from ChEMBL 36 via Core Engine