GNE-3511   Click here for help

GtoPdb Ligand ID: 9355

Synonyms: compound 26 [PMID: 25341110] | GNE 3511 | GNE3511
PDB Ligand
Compound class: Synthetic organic
Comment: GNE-3511 is an inhibitor of dual leucine zipper kinase (DLK; MAP3K12), investigated for therapeutic potential in neurodegenerative conditions [2]. It is potent and most importantly, it can cross the blood-brain-barrier to access neuronal tissue. It was tested in preclinical studies.
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 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 77.31
Molecular weight 440.21
XLogP 3.92
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES N#Cc1ccnc(c1)Nc1cc(cc(n1)N1CCC(C1)(F)F)C1CCN(CC1)C1COC1
Isomeric SMILES N#Cc1ccnc(c1)Nc1cc(cc(n1)N1CCC(C1)(F)F)C1CCN(CC1)C1COC1
InChI InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)
Bioactivity Comments
GNE-3511 inhibits phosphorylation of downstrean JNK with an IC50 of 30nM and is effective in in vitro and in vivo models of neuronal degeneration [2].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase kinase kinase 12 Primary target of this compound Hs Inhibitor Inhibition >9.3 pKi - 3
pKi >9.3 (Ki <5x10-10 M) [3]
mitogen-activated protein kinase kinase kinase 13 Primary target of this compound Hs Inhibitor Inhibition >9.3 pKi - 2
pKi >9.3 (Ki <5x10-10 M) [2]
mitogen-activated protein kinase kinase kinase 9 Hs Inhibitor Inhibition 7.2 pIC50 - 2
pIC50 7.2 (IC50 6.78x10-8 M) [2]
mitogen-activated protein kinase 8 Hs Inhibitor Inhibition 6.9 pIC50 - 2
pIC50 6.9 (IC50 1.29x10-7 M) [2]
mitogen-activated protein kinase 10 Hs Inhibitor Inhibition 6.4 pIC50 - 2
pIC50 6.4 (IC50 3.64x10-7 M) [2]
ribosomal protein S6 kinase B1 Hs Inhibitor Inhibition 5.7 pIC50 - 1
pIC50 5.7 (IC50 1.94x10-6 M) [1]