⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7787357 | 1.00 | — | — | |
| SCHEMBL7787055 | 0.81 | THRB (0.36) | — | |
| SCHEMBL7787058 | 0.81 | THRB (0.36) | — | |
| SCHEMBL1783555 | 0.80 | ALDH1A1 (0.37) | — | |
| SCHEMBL7942903 | 0.80 | ALDH1A1 (0.37) | — | |
| SCHEMBL10663631 | 0.77 | THRB (0.31) | — | |
| SCHEMBL10663626 | 0.77 | THRB (0.31) | — | |
| SCHEMBL11129281 | 0.73 | TSHR (0.39) | — | |
| SCHEMBL6263196 | 0.73 | TSHR (0.33) | — | |
| SCHEMBL6567442 | 0.73 | ALDH1A1 (0.32) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6251949-B1 | AGRICULTURAL FUNGICIDE, ALSO HAS TACHYKININ RECEPTOR ANTAGONSITIC EFFECT, AND THUS IS USEFUL AS PHARMECEUTICAL | SHIONOGI & CO., LTD. (JP) | 2001-06-26 | — | — | US | disclosed |
| US-6096741-A | FUNGICIDES, TACHYKININ ANTAGONIST | SHIONOGI & CO., LTD. (JP) | 2000-08-01 | — | — | US | disclosed |
| EP-0940388-A1 | OXIME DERIVATIVES, HYDRAZONE DERIVATIVES, AND USE THEREOF | SHIONOGI & CO., LTD. (JP) | 1999-09-08 | — | — | EP | disclosed |