⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL2745616 | 0.85 | TSHR (0.36) | — | |
| SCHEMBL10617522 | 0.82 | TSHR (0.33) | — | |
| SCHEMBL4694544 | 0.80 | — | — | |
| SCHEMBL7177896 | 0.79 | TSHR (0.31) | — | |
| SCHEMBL30581220 | 0.77 | CA12 (0.37) | — | |
| SCHEMBL2746578 | 0.74 | — | — | |
| SCHEMBL14436402 | 0.74 | TSHR (0.37) | — | |
| SCHEMBL2237577 | 0.74 | HPGD (0.38) | — | |
| SCHEMBL6564983 | 0.74 | HPGD (0.38) | — | |
| SCHEMBL2746575 | 0.73 | CA12 (0.35) | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-101160291-A | Novel hsp90 inhibitor | NIPPON KAYAKU KK (JP) | 2008-04-09 | — | — | CN | disclosed |
| EP-0904266-A4 | NITROSATED AND NITROSYLATED COMPOUNDS AND COMPOSITIONS AND THEIR USE FOR TREATING RESPIRATORY DISORDERS | NITROMED INC (US) | 2001-09-19 | — | — | EP | disclosed |
| EP-0904266-A1 | NITROSATED AND NITROSYLATED COMPOUNDS AND COMPOSITIONS AND THEIR USE FOR TREATING RESPIRATORY DISORDERS | Nitromed, Inc. (US) | 1999-03-31 | — | — | EP | disclosed |
| WO-1997034871-A1 | NITROSATED AND NITROSYLATED COMPOUNDS AND COMPOSITIONS AND THEIR USE FOR TREATING RESPIRATORY DISORDERS | NITROMED, INC. (US) | 1997-09-25 | — | — | WO | disclosed |