MK-0873   Click here for help

GtoPdb Ligand ID: 9853

Synonyms: compound 20 [PMID: 18835163] | MK0873
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MK-0873 is an optimized investigational PDE4 inhibitor with favourable in vitro and in vivo profiles that support clinical development [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 90.41
Molecular weight 422.14
XLogP 5.74
No. Lipinski's rules broken 1
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Canonical SMILES [O-][n+]1cccc(c1)C#Cc1cccc(c1)n1cc(C(=O)NC2CC2)c(=O)c2c1nccc2
Isomeric SMILES [O-][n+]1cccc(c1)C#Cc1cccc(c1)n1cc(C(=O)NC2CC2)c(=O)c2c1nccc2
InChI InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)
Bioactivity Comments
MK-0873 inhibits LPS-induced production of TNF-α in human whole blood assays. Only the IC50 of MK-0873 vs. PDE4A is defined in [1], but the authors state less than a 5-fold difference in the IC50 values across the 4 PDE4 isozymes (4A, 4B, 4C and 4D).
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphodiesterase 4A Hs Inhibitor Inhibition 8.2 pIC50 - 1
pIC50 8.2 (IC50 6x10-9 M) [1]