tofacitinib

Ligand id: 5677

Name: tofacitinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 88.91
Molecular weight 312.17
XLogP 0.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Large-scale screening data

DiscoveRx KINOMEscan® screen
A screen of 72 inhibitors against 456 human kinases. Quantitative data were derived using DiscoveRx KINOMEscan® platform.
http://www.discoverx.com/services/drug-discovery-development-services/kinase-profiling/kinomescan
Reference: 4,9

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Affinity Units
Janus kinase 3 JAK3(JH1domain-catalytic) Hs Inhibitor Inhibition 9.8 pKd
Janus kinase 2 JAK2(JH1domain-catalytic) Hs Inhibitor Inhibition 9.2 pKd
Janus kinase 1 JAK1(JH1domain-catalytic) Hs Inhibitor Inhibition 8.8 pKd
tyrosine kinase 2 TYK2(JH1domain-catalytic) Hs Inhibitor Inhibition 8.3 pKd
doublecortin like kinase 3 DCAMKL3 Hs Inhibitor Inhibition 7.9 pKd
tyrosine kinase non receptor 1 TNK1 Hs Inhibitor Inhibition 6.9 pKd
protein kinase N1 PKN1 Hs Inhibitor Inhibition 6.8 pKd
NUAK family, SNF1-like kinase, 2 SNARK Hs Inhibitor Inhibition 6.6 pKd
Rho associated coiled-coil containing protein kinase 2 ROCK2 Hs Inhibitor Inhibition 6.4 pKd
LCK proto-oncogene, Src family tyrosine kinase LCK Hs Inhibitor Inhibition 6.3 pKd
Displaying the top 10 targets  View all targets in screen »
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: 1,6

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 3 JAK3/JAK3 Hs Inhibitor Inhibition 1.9
Janus kinase 1 nd/JAK1 Hs Inhibitor Inhibition 2.3
Janus kinase 2 JAK2/JAK2 Hs Inhibitor Inhibition 5.1
tyrosine kinase 2 nd/TYK2 Hs Inhibitor Inhibition 12.0
protein kinase N1 nd/PKN1(PRK1) Hs Inhibitor Inhibition 16.5
leucine rich repeat kinase 2 nd/LRRK2 Hs Inhibitor Inhibition 51.3
EPH receptor B3 EphB3/EPHB3 Hs Inhibitor Inhibition 54.9
megakaryocyte-associated tyrosine kinase nd/CTK(MATK) Hs Inhibitor Inhibition 66.9
Rho associated coiled-coil containing protein kinase 2 ROCK-II/ROCK2 Hs Inhibitor Inhibition 69.9
NUAK family kinase 1 ARK5/ARK5(NUAK1) Hs Inhibitor Inhibition 71.2
Displaying the top 10 targets  View all targets in screen »