Compound Detail

CHEMBL322153

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COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL322153
Phase	Preclinical
Structure Type	MOL
InChI Key	IUYOPWGGWWAKPE-NVMNQCDNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

411.5

MW (Da)

2.93

ALogP

HBA

HBD

80.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H21N3O4S
MW	411.48
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.34

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	IC50	8.0	7.56	10.1	3
NT-3 growth factor receptor CHEMBL5608	IC50	7.93	7.93	11.7	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	7.82	7.335	15.2	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	10.09	nM	8.0	Inhibition of TrkA (unknown origin)	27318978
NT-3 growth factor receptor	IC50	=	11.67	nM	7.93	Inhibition of TrkC (unknown origin)	27318978
BDNF/NT-3 growth factors receptor	IC50	=	15.25	nM	7.82	Inhibition of TrkB (unknown origin)	27318978
High affinity nerve growth factor receptor	IC50	=	46.0	nM	7.34	Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect...	27318978
High affinity nerve growth factor receptor	IC50	=	46.03	nM	7.34	Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect...	27318978
BDNF/NT-3 growth factors receptor	IC50	=	141.83	nM	6.85	Inhibition of GAL4 fused TrkB (unknown origin) expressed in MG87 cells transfect...	27318978

Literature References

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	Glycogen synthase kinase-3 beta	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	Casein kinase II subunit alpha	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	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
27318978	10.1016/j.ejmech.2016.06.003	Ephrin type-A receptor 2	2
27318978	10.1016/j.ejmech.2016.06.003	Receptor tyrosine-protein kinase erbB-4	2

Data from ChEMBL 36 via Core Engine