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. Author manuscript; available in PMC: 2011 May 27.
Published in final edited form as: J Med Chem. 2010 May 27;53(10):3899–3906. doi: 10.1021/jm901446n

Table 1.

Best N1L antagonists obtained at each scaffold optimization round.

1 (ID2/I) 2 (ID9/I) 3 (ID10/I) 4 trans-Resveratrol*
graphic file with name nihms202143t1.jpg graphic file with name nihms202143t2.jpg graphic file with name nihms202143t3.jpg graphic file with name nihms202143t4.jpg
IC50 = 8.8 μM IC50 = 5.6 μM IC50 = 5.0 μM IC50 = 21.9 μM
XLogP = 4.1 XLogP = 4.1 XLogP = 3.7 XLogP = 3.1
5 (ID13/II) 6 (ID15/II) 7 (ID23/III) 8 (ID26/III)
graphic file with name nihms202143t5.jpg graphic file with name nihms202143t6.jpg graphic file with name nihms202143t7.jpg graphic file with name nihms202143t8.jpg
IC50 = 2.4 μM IC50 = 1.8 μM IC50 = 0.6 μM IC50 = 1.5 μM
XLogP = 6.7 XLogP = 6.2 XLogP = 5.8 XLogP = 6.0
9 (ID29/III) 10 (ID30/III) 11 (ID31/III) 12 (ID41/III)
graphic file with name nihms202143t9.jpg graphic file with name nihms202143t10.jpg graphic file with name nihms202143t11.jpg graphic file with name nihms202143t12.jpg
IC50 = 1.2 μM IC50 = 1.7 μM IC50 = 0.9 μM IC50 = 0.9 μM
XLogP = 2.6 XLogP = 5.4 XLogP = 4.6 XLogP = 5.1

In parentheses, ligand IDs correspond to those in the Supplementary Table 1. Optimization round is indicated by a roman numeral next to ligands ID. Best IC50 values shown.

*

Resveratrol was added to the compound set because of its structural similarity to ligand 3. The octanol-water partitioning XLogP coefficients of the compounds were obtained from the PubChem database (http://pubchem.ncbi.nlm.nih.gov).