MLN-8054   Click here for help

GtoPdb Ligand ID: 5696

Synonyms: MLN 8054 | MLN8054
PDB Ligand
Compound class: Synthetic organic
Comment: MLN-8054 is an ATP-competitive (Type I), reversible inhibitor of Aurora kinases A, B and C with limited selectivity for A [3].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 87.47
Molecular weight 476.09
XLogP 5.36
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F
Isomeric SMILES Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F
InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

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.
Reference: 2,5

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
aurora kinase A AURKA Hs Inhibitor Inhibition 8.2 pKd
serine/threonine kinase 17b DRAK2 Hs Inhibitor Inhibition 8.1 pKd
aurora kinase C AURKC Hs Inhibitor Inhibition 7.6 pKd
aurora kinase B AURKB Hs Inhibitor Inhibition 7.4 pKd
BLK proto-oncogene, Src family tyrosine kinase BLK Hs Inhibitor Inhibition 7.2 pKd
serine/threonine kinase 17a DRAK1 Hs Inhibitor Inhibition 6.7 pKd
FGR proto-oncogene, Src family tyrosine kinase FGR Hs Inhibitor Inhibition 6.7 pKd
YES proto-oncogene 1, Src family tyrosine kinase YES Hs Inhibitor Inhibition 6.6 pKd
TEK receptor tyrosine kinase TIE2 Hs Inhibitor Inhibition 6.5 pKd
EPH receptor B1 EPHB1 Hs Inhibitor Inhibition 6.5 pKd
Displaying the top 10 targets  View all targets in screen »