compound 9 [PMID: 23517011]   Click here for help

GtoPdb Ligand ID: 7517

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 72.56
Molecular weight 337.13
XLogP 3.57
No. Lipinski's rules broken 0
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Canonical SMILES CC(=O)Oc1cc(cc(c1)c1c(C)noc1C)C(c1ccccc1)O
Isomeric SMILES CC(=O)Oc1cc(cc(c1)c1c(C)noc1C)C(c1ccccc1)O
InChI InChI=1S/C20H19NO4/c1-12-19(13(2)25-21-12)16-9-17(11-18(10-16)24-14(3)22)20(23)15-7-5-4-6-8-15/h4-11,20,23H,1-3H3
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
bromodomain containing 4 Hs Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.71x10-7 M) [1]
Description: Measured using a bead-based fluorescent proximity assay assessing BRD4-BD1 interaction with acetylated histone.