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

CHEMBL4798255

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
CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(O)cc13)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798255
Phase Preclinical
Structure Type MOL
InChI Key JNYJJXLTWZLGQH-IUXPMGMMSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.63
ALogP
5
HBA
2
HBD
91.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O4S
MW 397.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.10

Activity Summary

IC50 5 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.04 7.3667 9.2 3
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.01 8.01 9.7 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.87 7.87 13.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 9.17 nM 8.04 Inhibition of TrkA (unknown origin) 27318978
NT-3 growth factor receptor IC50 = 9.72 nM 8.01 Inhibition of TrkC (unknown origin) 27318978
BDNF/NT-3 growth factors receptor IC50 = 13.45 nM 7.87 Inhibition of TrkB (unknown origin) 27318978
High affinity nerve growth factor receptor IC50 = 92.9 nM 7.03 Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfect... 27318978
High affinity nerve growth factor receptor IC50 = 92.8 nM 7.03 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 Calcium/calmodulin-dependent protein kinase type 1D 2
27318978 10.1016/j.ejmech.2016.06.003 Vascular endothelial growth factor receptor 1 2
27318978 10.1016/j.ejmech.2016.06.003 Glycogen synthase kinase-3 beta 2
27318978 10.1016/j.ejmech.2016.06.003 Receptor tyrosine-protein kinase erbB-4 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 MAP/microtubule affinity-regulating kinase 3 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 Insulin-like growth factor 1 receptor 2
27318978 10.1016/j.ejmech.2016.06.003 Serine/threonine-protein kinase 3 2

Data from ChEMBL 36 via Core Engine