BI-9564   Click here for help

GtoPdb Ligand ID: 8950

PDB Ligand
Compound class: Synthetic organic
Comment: BI-9564 is an inhibitor of bromodomains in BRD7 and BRD9 [1-2]. BI-9564 is one of the compounds available from the Structural Genomics Consortium's epigenetic probes set. It was developed in collaboration with Boehringer Ingelheim.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 56.59
Molecular weight 353.17
XLogP 3.05
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(CN(C)C)c(cc1c1cn(C)c(=O)c2c1ccnc2)OC
Isomeric SMILES COc1cc(CN(C)C)c(cc1c1cn(C)c(=O)c2c1ccnc2)OC
InChI InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3
Bioactivity Comments
BI-9564 shows off-target selectivity to CECR2 in biochemical assays but not in cellular assays.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
bromodomain containing 9 Hs Inhibitor Inhibition 7.8 pKd - 3
pKd 7.8 (Kd 1.4x10-8 M) [3]
bromodomain containing 7 Hs Inhibitor Inhibition 6.6 pKd - 3
pKd 6.6 (Kd 2.39x10-7 M) [3]