EGFR/ErbB-2 inhibitor   Click here for help

GtoPdb Ligand ID: 5964

Synonyms: 4557W
Compound class: Synthetic organic
Comment: This compound is a cell-permeable, potent, reversible, and ATP-competitive inhibitor of EGFR and ERBB2 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.5
Molecular weight 387.16
XLogP 4.21
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)OCc1ccccc1
Isomeric SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)OCc1ccccc1
InChI InChI=1S/C23H21N3O3/c1-27-21-12-19-20(13-22(21)28-2)24-15-25-23(19)26-17-8-10-18(11-9-17)29-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,24,25,26)

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
erb-b2 receptor tyrosine kinase 4 ErbB4/ERBB4(HER4) Hs Inhibitor Inhibition 9.2 -1.0 -3.0
checkpoint kinase 2 CHK2/CHK2 Hs Inhibitor Inhibition 14.2 8.0 3.0
MER proto-oncogene, tyrosine kinase Mer/c-MER Hs Inhibitor Inhibition 19.5 64.0 49.0
epidermal growth factor receptor EGFR/EGFR Hs Inhibitor Inhibition 21.3 -3.0 -3.0
YES proto-oncogene 1, Src family tyrosine kinase Tes/YES(YES1) Hs Inhibitor Inhibition 36.0 64.0 39.0
protein tyrosine kinase 6 BRK/BRK Hs Inhibitor Inhibition 37.9 30.0 18.0
LCK proto-oncogene, Src family tyrosine kinase Lck/LCK Hs Inhibitor Inhibition 42.2 31.0 10.0
erb-b2 receptor tyrosine kinase 2 nd/ERBB2(HER2) Hs Inhibitor Inhibition 42.6
aurora kinase B Aurora-B/Aurora B Hs Inhibitor Inhibition 50.3 6.0 3.0
tyrosine kinase non receptor 2 ACK1/ACK1 Hs Inhibitor Inhibition 53.1 22.0 10.0
Displaying the top 10 targets  View all targets in screen »