mubritinib   Click here for help

GtoPdb Ligand ID: 6011

Synonyms: TAK 165 | TAK-165 | TAK165
Compound class: Synthetic organic
Comment: Mubritinib is a reversible inhibitor of EGFR and HER2. This compound is a Phase I clinical candidate.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 65.97
Molecular weight 468.18
XLogP 5.37
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES FC(c1ccc(cc1)C=Cc1occ(n1)COc1ccc(cc1)CCCCn1nncc1)(F)F
Isomeric SMILES FC(c1ccc(cc1)/C=C/c1occ(n1)COc1ccc(cc1)CCCCn1nncc1)(F)F
InChI InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
InChI Key ZTFBIUXIQYRUNT-MDWZMJQESA-N

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.

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
Protein kinase G (PKG) 1 PKG1α/PKG1a Hs Inhibitor Inhibition 75.9
tyrosine kinase non receptor 2 ACK1/ACK1 Hs Inhibitor Inhibition 81.8
YES proto-oncogene 1, Src family tyrosine kinase Tes/YES(YES1) Hs Inhibitor Inhibition 85.0
maternal embryonic leucine zipper kinase MELK/MELK Hs Inhibitor Inhibition 85.4
tec protein tyrosine kinase nd/TEC Hs Inhibitor Inhibition 86.4
unc-51 like autophagy activating kinase 1 nd/ULK1 Hs Inhibitor Inhibition 87.2
protein kinase C eta PKCη/PKCeta Hs Inhibitor Inhibition 87.6
fms related receptor tyrosine kinase 3 Flt3/FLT3 Hs Inhibitor Inhibition 87.8
cyclin dependent kinase 2 CDK2-cyclin A/CDK2-cyclin A Hs Inhibitor Inhibition 87.9
serine/threonine kinase 39 nd/STK39(STLK3) Hs Inhibitor Inhibition 88.3
Displaying the top 10 targets  View all targets in screen »