IKK-2 inhibitor IV   

GtoPdb Ligand ID: 5986

Synonyms: TPCA-1 | TPCA1
Compound class: Synthetic organic
Comment: This compound is an inhibitor of IKKβ (IKK2) [4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 126.45
Molecular weight 279.05
XLogP 0.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=O)Nc1sc(cc1C(=O)N)c1ccc(cc1)F
Isomeric SMILES NC(=O)Nc1sc(cc1C(=O)N)c1ccc(cc1)F
InChI InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
InChI Key SAYGKHKXGCPTLX-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: 1-2

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
Janus kinase 1 nd/JAK1 Hs Inhibitor Inhibition 5.4
tyrosine kinase non receptor 2 ACK1/ACK1 Hs Inhibitor Inhibition 5.6 10.0 2.0
tyrosine kinase 2 nd/TYK2 Hs Inhibitor Inhibition 6.3
Janus kinase 2 JAK2/JAK2 Hs Inhibitor Inhibition 7.2 4.0 0.0
inhibitor of nuclear factor kappa B kinase subunit beta IKKβ/IKKb(IKBKB) Hs Inhibitor Inhibition 9.0 12.0 8.0
fms related receptor tyrosine kinase 3 Flt3/FLT3 Hs Inhibitor Inhibition 13.9 22.0 3.0
NUAK family kinase 1 ARK5/ARK5(NUAK1) Hs Inhibitor Inhibition 17.2 29.0 13.0
ret proto-oncogene Ret/RET Hs Inhibitor Inhibition 18.4 30.0 1.0
mitogen-activated protein kinase kinase kinase 9 MLK1/MLK19MAP3K90 Hs Inhibitor Inhibition 22.6 9.0 1.0
aurora kinase B Aurora-B/Aurora B Hs Inhibitor Inhibition 22.7 1.0 2.0
Displaying the top 10 targets  View all targets in screen »