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)
Bioactivity Comments
MLN-120B-induced inhibition of IKK-beta causes rapid TNF-dependent depletion of T and B cells in vivo [2], with relevance to the treatment of inflammatory diseases and cancer.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
inhibitor of nuclear factor kappa B kinase subunit beta Primary target of this compound Hs Inhibitor Inhibition 7.2 pIC50 - 3
pIC50 7.2 (IC50 6x10-8 M) [3]