compound 52 [PMID: 9677190]   

GtoPdb Ligand ID: 5955

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 87.89
Molecular weight 346.13
XLogP 3.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
Isomeric SMILES OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChI Key XZEFMZCNXDQXOZ-UHFFFAOYSA-N

Large-scale screening data

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: 1,3

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
casein kinase 1 gamma 3 CK1γ3/CK1g3 Hs Inhibitor Inhibition 6.9 56.0 13.0
fms related receptor tyrosine kinase 3 Flt3/FLT3 Hs Inhibitor Inhibition 15.1 20.0 1.0
casein kinase 1 gamma 1 CK1γ1/CK1g1 Hs Inhibitor Inhibition 16.0 8.0 0.0
casein kinase 1 gamma 2 CK1γ2/CK1g2 Hs Inhibitor Inhibition 20.6 4.0 -9.0
cyclin dependent kinase 5 CDK5-p35/CDK5-p35 Hs Inhibitor Inhibition 22.7 8.0 1.0
Janus kinase 3 JAK3/JAK3 Hs Inhibitor Inhibition 24.7 111.0 81.0
CDC like kinase 2 CLK2/CLK2 Hs Inhibitor Inhibition 25.0 19.0 6.0
cyclin dependent kinase 5 CDK5-p25/CDK5-p25 Hs Inhibitor Inhibition 26.2 3.0 0.0
mitogen-activated protein kinase kinase kinase 9 MLK1/MLK19MAP3K90 Hs Inhibitor Inhibition 27.2 11.0 1.0
neurotrophic receptor tyrosine kinase 3 nd/TRKC Hs Inhibitor Inhibition 30.7
Displaying the top 10 targets  View all targets in screen »