MELK-TI   

GtoPdb Ligand ID: 9366

Synonyms: compound 7 [PMID: 25589925]
Compound class: Synthetic organic
Comment: MELK-T1 is a small-molecule tool compound inhibitor of maternal embryonic leucine zipper kinase (MELK) [1], a serine/threonine protein kinase overexpressed in many cancer cells.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 79.04
Molecular weight 362.17
XLogP 3.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(ccc1C(=O)Nc1ccc2c(c1)CCNCC2)c1cn[nH]c1
Isomeric SMILES COc1cc(ccc1C(=O)Nc1ccc2c(c1)CCNCC2)c1cn[nH]c1
InChI InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)
InChI Key GMZCYCKIXQZORP-UHFFFAOYSA-N
Bioactivity Comments
MELK-TI appears to target MELK for proteasome-dependent degradation as well as inhibiting its catalytic activity [1].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
maternal embryonic leucine zipper kinase Hs Inhibitor Inhibition 7.6 pIC50 - 2
pIC50 7.6 (IC50 2.3x10-8 M) [2]
Description: Measured in a MIllipore kinase screening assay
MAPK interacting serine/threonine kinase 2 Hs Inhibitor Inhibition 6.1 pIC50 - 2
pIC50 6.1 (IC50 7.6x10-7 M) [2]
Description: Measured in a MIllipore kinase screening assay
calcium/calmodulin-dependent protein kinase II delta subunit Hs Inhibitor Inhibition 6.1 pIC50 - 2
pIC50 6.1 (IC50 8.1x10-7 M) [2]
Description: Measured in a MIllipore kinase screening panel assay
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
fms related receptor tyrosine kinase 3 Hs Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 1.8x10-8 M) [2]
Description: Measured in a MIllipore kinase screening panel assay