Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL104333

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104333
Phase Preclinical
Structure Type MOL
InChI Key GNCKEUJKZQDWAH-APSNUPSMSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.33
ALogP
5
HBA
2
HBD
103.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O4S
MW 383.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.16

Activity Summary

IC50 9 meas. best 8.42
EC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.42 8.06 3.8 3
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 8.41 7.685 3.9 2
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.39 8.39 4.1 1
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 8.3 8.3 5.0 3
Low affinity immunoglobulin epsilon Fc receptor
CHEMBL2940
 EC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 3.78 nM 8.42 Inhibition of TrkA (unknown origin) 27318978
BDNF/NT-3 growth factors receptor IC50 = 3.92 nM 8.41 Inhibition of TrkB (unknown origin) 27318978
NT-3 growth factor receptor IC50 = 4.1 nM 8.39 Inhibition of TrkC (unknown origin) 27318978
Tyrosine-protein kinase SYK IC50 = 5.0 nM 8.3 Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast... 12941345
Tyrosine-protein kinase SYK IC50 = 5.0 nM 8.3 Inhibition of spleen tyrosine kinase (unknown origin) 23917087
Tyrosine-protein kinase SYK IC50 = 5.0 nM 8.3 Inhibition of human Syk expressed in Kluyveromyces lactis using Biot-(BA)3-DEEYE... 27543880
High affinity nerve growth factor receptor IC50 = 13.1 nM 7.88 Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect... 27318978
High affinity nerve growth factor receptor IC50 = 13.06 nM 7.88 Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect... 27318978
BDNF/NT-3 growth factors receptor IC50 = 110.95 nM 6.96 Inhibition of GAL4 fused TrkB (unknown origin) expressed in MG87 cells transfect... 27318978
Low affinity immunoglobulin epsilon Fc receptor EC50 = 1400.0 nM 5.85 Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation a... 12941345

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