PI-103   Click here for help

GtoPdb Ligand ID: 5701

Synonyms: compound 2 [PMID: 17601739] | PI 103 | PIK 103
PDB Ligand
Compound class: Synthetic organic
Comment: The discovery of PI-103 is described in [5], where it is compound 10e. It was originally identified as a PI3Kα/β inhibitor, but has subsequently been found to inhibit catalytic activity of all four PI3K subunits (α, β, γ and δ) [8].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 84.51
Molecular weight 348.12
XLogP 2.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)c1cccnc1o2
Isomeric SMILES Oc1cccc(c1)c1nc(N2CCOCC2)c2c(n1)c1cccnc1o2
InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
InChI Key TUVCWJQQGGETHL-UHFFFAOYSA-N

Large-scale screening data

DiscoveRx KINOMEscan® screen Click here for help
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: 2,9

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha PIK3CA(C420R) Hs Inhibitor Inhibition 8.9 pKd
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha PIK3CA(E542K) Hs Inhibitor Inhibition 8.9 pKd
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha PIK3CA Hs Inhibitor Inhibition 8.8 pKd
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha PIK3CA(E545A) Hs Inhibitor Inhibition 8.8 pKd
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha PIK3CA(E545K) Hs Inhibitor Inhibition 8.8 pKd
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha PIK3CA(Q546K) Hs Inhibitor Inhibition 8.8 pKd
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta PIK3CB Hs Inhibitor Inhibition 8.8 pKd
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha PIK3CA(I800L) Hs Inhibitor Inhibition 8.5 pKd
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha PIK3CA(M1043I) Hs Inhibitor Inhibition 8.5 pKd
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha PIK3CA(H1047L) Hs Inhibitor Inhibition 8.5 pKd
Displaying the top 10 targets  View all targets in screen »
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: 1,4

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 2, alpha prime polypeptide subunit CK2α2/CK2a2 Hs Inhibitor Inhibition 56.2 140.0 79.0
tyrosine kinase 2 nd/TYK2 Hs Inhibitor Inhibition 73.6
NUAK family, SNF1-like kinase, 2 nd/SNARK(NUAK2) Hs Inhibitor Inhibition 75.3
maternal embryonic leucine zipper kinase MELK/MELK Hs Inhibitor Inhibition 75.5 74.0 88.0
myosin light chain kinase MLCK/MLCK(MYLK) Hs Inhibitor Inhibition 77.1 71.0 72.0
NIMA related kinase 1 nd/NEK1 Hs Inhibitor Inhibition 77.8
cyclin dependent kinase 5 CDK5-p25/CDK5-p25 Hs Inhibitor Inhibition 77.9 90.0 103.0
death associated protein kinase 1 DAPK1/DAPK1 Hs Inhibitor Inhibition 78.0 99.0 76.0
EPH receptor A6 nd/EPHA6 Hs Inhibitor Inhibition 79.0
Raf-1 proto-oncogene, serine/threonine kinase c-RAF/RAF1 Hs Inhibitor Inhibition 79.1 81.0 91.0
Displaying the top 10 targets  View all targets in screen »