Research Article

Chemical Feature-Based Molecular Modeling of Urotensin-II Receptor Antagonists: Generation of Predictive Pharmacophore Model for Early Drug Discovery

Table 1

Chemical structures of the piperazino-phthalimide and piperazino-isoindolinone based UT antagonists.

921863.table.001a921863.table.001b

CompoundR1R2Rat FLIPR IC50 (nM)

2921863.table.002a921863.table.002b1000

3921863.table.003a921863.table.003b150

(R)-4921863.table.004a921863.table.004b84

(S)-4921863.table.005a921863.table.005b490

(R,R)-5a921863.table.006a921863.table.006b150

(R,S)-5a921863.table.007a921863.table.007b130

5b921863.table.008a921863.table.008b180

5c921863.table.009a921863.table.009b300

5d921863.table.0010a921863.table.0010b120

5e921863.table.0011a921863.table.0011b75

5f921863.table.0012a921863.table.0012b110

5g921863.table.0013a921863.table.0013b120

5h921863.table.0014a921863.table.0014b200

5i921863.table.0015a921863.table.0015b200

(R,S)-5j921863.table.0016a921863.table.0016b69

(R,R)-5j921863.table.0017a921863.table.0017b29

5l921863.table.0018a921863.table.0018b65000

5m921863.table.0019a921863.table.0019b110

5n921863.table.0020a921863.table.0020b1700

6a921863.table.0021a921863.table.0021b40

6b921863.table.0022a921863.table.0022b16

6c921863.table.0023a921863.table.0023b4.8

6d921863.table.0024a921863.table.0024b3.5

6e921863.table.0025a921863.table.0025b20

6f921863.table.0026a921863.table.0026b11

6g921863.table.0027a921863.table.0027b11

6h921863.table.0028a921863.table.0028b11

6i921863.table.0029a921863.table.0029b14

6j921863.table.0030a921863.table.0030b140

921863.table.0031

7a921863.table.0032a921863.table.0032b1.0

7b921863.table.0033a921863.table.0033b3.0

7c921863.table.0034a921863.table.0034b7.0

7d921863.table.0035a921863.table.0035b6.0

7e921863.table.0036a921863.table.0036b7.0

7f921863.table.0037a921863.table.0037b39

7g921863.table.0038a921863.table.0038b16

7h921863.table.0039a921863.table.0039b2.0

7i921863.table.0040a921863.table.0040b13

7j921863.table.0041a921863.table.0041b4.0

7k921863.table.0042a921863.table.0042b16

7l921863.table.0043a921863.table.0043b6.0

7m921863.table.0044a921863.table.0044b23

7n921863.table.0045a921863.table.0045b1.0

7o921863.table.0046a921863.table.0046b4.0

aCompounds 2, 3, 4, and 5a–n; bcompounds 6a–j; ccompounds 7a–o.