TWS119   

GtoPdb Ligand ID: 5980

Synonyms: GSK inhibitor XII | GSK-3beta inhibitor XII | TWS-119
Compound class: Synthetic organic
Comment: The discovery of this compound as a glycogen synthase kinase-3β (GSK-3β) inhibitor is described in [3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 97.05
Molecular weight 318.11
XLogP 3.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1cccc(c1)Oc1ncnc2c1cc([nH]2)c1cccc(c1)N
Isomeric SMILES Oc1cccc(c1)Oc1ncnc2c1cc([nH]2)c1cccc(c1)N
InChI InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)
InChI Key VPVLEBIVXZSOMQ-UHFFFAOYSA-N

Large-scale screening data

EMD Millipore KinaseProfilerTM screen/Reaction Biology Kinase HotspotSM screen
A screen profiling 158 kinase inhibitors (Calbiochem Protein Kinase Inhibitor Library I and II, catalogue numbers 539744 and 539745) for their inhibitory activity at 1µM and 10µM against 234 human recombinant kinases using the EMD Millipore KinaseProfilerTM service.

A screen profiling the inhibitory activity of 178 commercially available kinase inhibitors at 0.5µM against a panel of 300 recombinant protein kinases using the Reaction Biology Corporation Kinase HotspotSM platform.

http://www.millipore.com/techpublications/tech1/pf3036
http://www.reactionbiology.com/webapps/main/pages/kinase.aspx


Reference: 1,5

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action % Activity remaining at 0.5µM % Activity remaining at 1µM % Activity remaining at 10µM
ret proto-oncogene Ret/RET Hs Inhibitor Inhibition -0.2 2.0 0.0
ABL proto-oncogene 2, non-receptor tyrosine kinase Arg/ABL2(ARG) Hs Inhibitor Inhibition 1.4 -3.0 -2.0
SRC proto-oncogene, non-receptor tyrosine kinase cSrc/c-SRC Hs Inhibitor Inhibition 2.1 6.0 -3.0
FGR proto-oncogene, Src family tyrosine kinase Fgr/FGR Hs Inhibitor Inhibition 5.3 0.0 2.0
ABL proto-oncogene 1, non-receptor tyrosine kinase Abl/ABL1 Hs Inhibitor Inhibition 5.5 -6.0 -5.0
YES proto-oncogene 1, Src family tyrosine kinase Tes/YES(YES1) Hs Inhibitor Inhibition 6.0 1.0 -1.0
HCK proto-oncogene, Src family tyrosine kinase Hck/HCK Hs Inhibitor Inhibition 6.7 4.0 1.0
kinase insert domain receptor KDR/KDR(VEGFR2) Hs Inhibitor Inhibition 6.7 5.0 2.0
fyn related Src family tyrosine kinase PTK5/FRK(PTK5) Hs Inhibitor Inhibition 7.0 1.0 0.0
FYN proto-oncogene, Src family tyrosine kinase Fyn/FYN Hs Inhibitor Inhibition 7.9 0.0 -2.0
Displaying the top 10 targets  View all targets in screen »