TABLE 1
Formoterol pharmacophore extraction of the 1280-compound Sigma LOPAC
Chemical fingerprints defined within the MOE software package were used to cluster compounds based on molecular similarity as measured from the TC. Analysis of the data using a TC of 60% identified 23 compounds of 1280 (or 1.8%) compounds from LOPAC that matched formoterol based on chemical similarity. RPTC were treated with the 23 identified LOPAC compounds (5 μM) for 24 h and examined for changes in FCCP-OCR. This assay identified nisoxetine, which increases FCCP-OCR 15% above vehicle control.
| Structure | Name | Average Uncoupled OCR Ratio | CAS Number |
|---|---|---|---|
 | Nisoxetine | 1.2 ± 0.08 | 57754-86-6 |
 | Olvanil | 1.12 ± 0.08 | 58493-49-5 |
 | Dihydrocapsaicin | 1.12 ± 0.1 | 19408-84-5 |
 | Mitoxantrone | 1.1 ± 0.06 | 65271-80-9 |
 | Carvedilol | 1.09 ± 0.03 | 72956-09-3 |
 | GR 55562 | 1.09 ± 0.09 | 159533-26-3 |
 | Dobutamine | 1.09 ± 0.14 | 49745-95-1 |
 | SR 59230A | 1.09 ± 0.07 | 174689-39-5 |
 | (±)-Normetanephrine | 1.06 ± 0.03 | 1011-74-1 |
 | Ranolazine | 1.03 ± 0.03 | 95635-56-6 |
 | (−)-Epinephrine | 1.03 ± 0.1 | 51-42-3 |
 | Ritodrine | 1.02 ± 0.09 | 23239-51-2 |
 | Metaproterenol | 1.02 ± 0.06 | 586-06-1 |
 | Fenoterol | 0.98 ± 0.04 | 12/3/1944 |
 | S(−)-Atenolol | 0.98 ± 0.12 | 93379-54-5 |
 | l-3,4-Dihydroxyphenylalanine methyl ester | 0.95 ± 0.07 | 7101-51-1 |
 | (±)-Epinephrine | 0.92 ± 0.03 | 329-63-5 |
 | (±)-Atenolol | 0.92 ± 0.15 | 29122-68-7 |
 | N-oleoyldopamine | 0.9 ± 0.09 | 105955-11-1 |
 | Labetalol | 0.86 ± 0.11 | 32780-64-6 |
 | N-methyldopamine | 0.82 ± 0.13 | 62-32-8 |
 | Bromoacetyl alprenolol menthane | 0.68 ± 0.2 | 958697-99-9 |