⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL6425481 | 0.79 | — | — | |
| SCHEMBL6536885 | 0.75 | ECE1 (0.34) | — | |
| SCHEMBL4697662 | 0.74 | — | — | |
| SCHEMBL2964153 | 0.73 | — | — | |
| SCHEMBL27515423 | 0.70 | TSHR (0.44) | — | |
| SCHEMBL6398798 | 0.70 | TSHR (0.44) | — | |
| Isovaleramide SCHEMBL31277510 | 0.69 | ALDH1A1 (0.43) | — | |
| SCHEMBL4470054 | 0.69 | — | — | |
| SCHEMBL23607270 | 0.68 | SLC7A5 (0.54) | — | |
| SCHEMBL11093541 | 0.68 | TSHR (0.30) | — |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1109543-A4 | NITROSATED AND NITROSYLATED PHOSPHODIESTERASE INHIBITORS, COMPOSITIONS AND METHODS OF USE | NITROMED INC (US) | 2006-03-08 | — | — | EP | disclosed |
| EP-1109543-A1 | NITROSATED AND NITROSYLATED PHOSPHODIESTERASE INHIBITORS, COMPOSITIONS AND METHODS OF USE | Nitromed, Inc. (US) | 2001-06-27 | — | — | EP | disclosed |
| WO-2000012076-A9 | NITROSATED AND NITROSYLATED PHOSPHODIESTERASE INHIBITORS, COMPOSITIONS AND METHODS OF USE | NITROMED INC (US) | 2000-08-17 | — | — | WO | disclosed |
| WO-2000012076-A1 | NITROSATED AND NITROSYLATED PHOSPHODIESTERASE INHIBITORS, COMPOSITIONS AND METHODS OF USE | NITROMED, INC. (US) | 2000-03-09 | — | — | WO | disclosed |