JNJ-7706621   Click here for help

GtoPdb Ligand ID: 5932

Synonyms: aurora kinase/Cdk inhibitor | JNJ7706621
PDB Ligand
Compound class: Synthetic organic
Comment: JNJ-7706621 was originally identified as a pan-CDK and Aurora A/B kinase inhibitor [5]. JNJ-7706621 binding to the pseudo (JH2) kinase domain of Janus kinase 2 has been reported more recently [6]. This mechanism of JAK inhibition is viewed as offering a potentially novel pharmacological modality as an alternative to targeting the active kinase (JH1) domain and its ATP binding pocket.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 154.37
Molecular weight 394.07
XLogP 1.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cccc(c1C(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
Isomeric SMILES Fc1cccc(c1C(=O)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
InChI Key KDKUVYLMPJIGKA-UHFFFAOYSA-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
cyclin dependent kinase 5 CDK5-p35/CDK5-p35 Hs Inhibitor Inhibition 0.2 -1.0 0.0
tyrosine kinase 2 nd/TYK2 Hs Inhibitor Inhibition 0.9
cyclin dependent kinase 2 CDK2-cyclin A/CDK2-cyclin A Hs Inhibitor Inhibition 2.2 -1.0 1.0
cyclin dependent kinase 5 CDK5-p25/CDK5-p25 Hs Inhibitor Inhibition 2.5 0.0 0.0
NUAK family kinase 1 ARK5/ARK5(NUAK1) Hs Inhibitor Inhibition 3.3 4.0 7.0
Janus kinase 1 nd/JAK1 Hs Inhibitor Inhibition 5.2
cyclin dependent kinase 1 CDK1-cyclin B/CDK1-cyclin B Hs Inhibitor Inhibition 5.7 1.0 0.0
cyclin dependent kinase 2 CDK2/cyclin E Hs Inhibitor Inhibition 7.1
Janus kinase 3 JAK3/JAK3 Hs Inhibitor Inhibition 8.5 7.0 1.0
TAO kinase 2 TAO2/TAOK2(TAO1) Hs Inhibitor Inhibition 8.9 6.0 2.0
Displaying the top 10 targets  View all targets in screen »