compound 13 [Chen et al., 2016]

Ligand id: 9205

Name: compound 13 [Chen et al., 2016]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 94.19
Molecular weight 476.21
XLogP 4.86
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Compound 13 exhibits a favourable selectivity profile against a panel of 22 PKMTs and PRMTs with no inhibitory activity up to 50μM [1]. It also suppress H3K79 dimethylation (IC50 16nM) and has a long on-target residence time as assessed by surface plasmon resonance experiments (> 240 minutes). In vitro, compound 13 effectively inhibits proliferation of the human MLL-rearranged leukemia cell line MV4-11 which expresses the oncogenic MLL-AF4 fusion .
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
DOT1 like histone lysine methyltransferase Hs Inhibitor Inhibition 10.1 pKi - 1
pKi 10.1 (Ki 8x10-11 M) [1]
Description: Scintillation proximity assay result