EGFR inhibitor   Click here for help

GtoPdb Ligand ID: 5963

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 78.94
Molecular weight 413.15
XLogP 3.99
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C1CC1)Nc1cccc(c1)Nc1ncnc(c1)Nc1cccc(c1)C(F)(F)F
Isomeric SMILES O=C(C1CC1)Nc1cccc(c1)Nc1ncnc(c1)Nc1cccc(c1)C(F)(F)F
InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)

Large-scale screening data

EMD Millipore KinaseProfilerTM screen/Reaction Biology Kinase HotspotSM screen Click here for help
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.

Reference: 1,3

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
epidermal growth factor receptor EGFR/EGFR Hs Inhibitor Inhibition 5.8 -2.0 -3.0
CDC42 binding protein kinase alpha MRCKα/MRCKa(CDC42BPA) Hs Inhibitor Inhibition 77.7 92.0 115.0
mitogen-activated protein kinase kinase kinase 14 nd/NIK(MAP3K14) Hs Inhibitor Inhibition 77.9
receptor interacting serine/threonine kinase 2 RIPK2/RIPK2 Hs Inhibitor Inhibition 80.8 53.0 41.0
erb-b2 receptor tyrosine kinase 2 nd/ERBB2(HER2) Hs Inhibitor Inhibition 82.5
mitogen-activated protein kinase 10 JNK3/JNK3 Hs Inhibitor Inhibition 83.4 82.0 52.0
MAPK interacting serine/threonine kinase 2 Mnk2/MNK2 Hs Inhibitor Inhibition 83.8 39.0 9.0
TYRO3 protein tyrosine kinase Rse/TYRO3(SKY) Hs Inhibitor Inhibition 85.4 88.0 30.0
platelet derived growth factor receptor alpha PDGFRα/PDGFRa Hs Inhibitor Inhibition 86.4 110.0 109.0
SRSF protein kinase 1 SRPK1/SRPK1 Hs Inhibitor Inhibition 86.4 96.0 88.0
Displaying the top 10 targets  View all targets in screen »