ACY-738   Click here for help

GtoPdb Ligand ID: 11120

Synonyms: example 73 [WO2012068109A2]
Compound class: Synthetic organic
Comment: ACY-738 is an orally-bioavailable histone deacetylase (HDAC) inhibitor [1-2]. It has some selectivity for HDAC6.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 87.14
Molecular weight 270.11
XLogP 1.08
No. Lipinski's rules broken 0
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Canonical SMILES ONC(=O)c1cnc(nc1)NC1(CC1)c1ccccc1
Isomeric SMILES ONC(=O)c1cnc(nc1)NC1(CC1)c1ccccc1
InChI InChI=1S/C14H14N4O2/c19-12(18-20)10-8-15-13(16-9-10)17-14(6-7-14)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H,18,19)(H,15,16,17)
Bioactivity Comments
ACY-738 is acitve in vivo, in a mouse MS model [3].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
histone deacetylase 6 Hs Inhibitor Inhibition 8.8 pIC50 - 2
pIC50 8.8 (IC50 1.7x10-9 M) [2]
histone deacetylase 1 Hs Inhibitor Inhibition 7.0 pIC50 - 2
pIC50 7.0 (IC50 9.4x10-8 M) [2]
histone deacetylase 2 Hs Inhibitor Inhibition 6.9 pIC50 - 2
pIC50 6.9 (IC50 1.28x10-7 M) [2]
histone deacetylase 3 Hs Inhibitor Inhibition 6.7 pIC50 - 2
pIC50 6.7 (IC50 2.18x10-7 M) [2]