MRT67307   Click here for help

GtoPdb Ligand ID: 8062

Synonyms: MRT-67307
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MRT67307 is a non-selective inhibitor of TANK-binding kinase 1 (TBK1) [1] with utility for the study of the roles played by IKKs and IKK-related kinases in the regulation of the type I interferon response in innate immunity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 91.41
Molecular weight 464.29
XLogP 2.88
No. Lipinski's rules broken 1
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Canonical SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1cccc(c1)CN1CCOCC1
Isomeric SMILES O=C(C1CCC1)NCCCNc1nc(ncc1C1CC1)Nc1cccc(c1)CN1CCOCC1
InChI InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)
Bioactivity Comments
Known off-targets include MARK1/2/3/4, SIK1/2/3, IKKε and NUAK1.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
TANK binding kinase 1 Primary target of this compound Hs Inhibitor Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 1.9x10-8 M) [1]
inhibitor of nuclear factor kappa B kinase subunit epsilon Hs Inhibitor Inhibition 6.8 pIC50 - 1
pIC50 6.8 (IC50 1.6x10-7 M) [1]