MLN-120B   Click here for help

GtoPdb Ligand ID: 5694

Synonyms: ML120B | MLN120B
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MLN-120B is an experimental, selective small molecule inhibitor of IKKβ (IKK2) [2-3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 79.9
Molecular weight 366.09
XLogP 2.85
No. Lipinski's rules broken 0
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Canonical SMILES COc1c(Cl)cc2c(c1NC(=O)c1cccnc1C)[nH]c1c2ccnc1
Isomeric SMILES COc1c(Cl)cc2c(c1NC(=O)c1cccnc1C)[nH]c1c2ccnc1
InChI InChI=1S/C19H15ClN4O2/c1-10-11(4-3-6-22-10)19(25)24-17-16-13(8-14(20)18(17)26-2)12-5-7-21-9-15(12)23-16/h3-9,23H,1-2H3,(H,24,25)

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: 1,4

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
inhibitor of nuclear factor kappa B kinase subunit beta IKK-beta Hs Inhibitor Inhibition 7.7 pKd
phosphatidylinositol 4-kinase alpha PIK4CB Hs Inhibitor Inhibition 6.6 pKd
tyrosine kinase 2 TYK2(JH2domain-pseudokinase) Hs Inhibitor Inhibition 6.3 pKd
CDC like kinase 1 CLK1 Hs Inhibitor Inhibition 6.2 pKd
CDC like kinase 4 CLK4 Hs Inhibitor Inhibition 6.0 pKd
component of inhibitor of nuclear factor kappa B kinase complex IKK-alpha Hs Inhibitor Inhibition 6.0 pKd
dual specificity tyrosine phosphorylation regulated kinase 1A DYRK1A Hs Inhibitor Inhibition 5.7 pKd
CDC like kinase 2 CLK2 Hs Inhibitor Inhibition 5.6 pKd
AP2 associated kinase 1 AAK1 Hs Inhibitor Inhibition <5.5 pKd
ABL proto-oncogene 1, non-receptor tyrosine kinase ABL1(E255K)-phosphorylated Hs Inhibitor Inhibition <5.5 pKd
Displaying the top 10 targets  View all targets in screen »