⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9678981 | 0.66 | TSHR (0.42) | — | |
| SCHEMBL5976 | 0.66 | TSHR (0.36) | — | |
| SCHEMBL7679136 | 0.65 | — | — | |
| SCHEMBL894148 | 0.65 | — | — | |
| Iodide SCHEMBL588864 | 0.64 | TSHR (0.35) | — | |
| SCHEMBL9091284 | 0.62 | — | — | |
| SCHEMBL781958 | 0.62 | — | — | |
| SCHEMBL8703133 | 0.59 | MEN1 (0.31) | — | |
| Butane SCHEMBL379581 | 0.59 | PTPN1 (0.40) | — | |
| SCHEMBL126515 | 0.59 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6388101-B1 | METHACRYLIC ACID ESTER OF 3-HYDROXY-3-METHYL-1-OXACYCLOPENTAN-2-ONE | TOKYO OHKA KOGYO CO., LTD. (JP) | 2002-05-14 | — | — | US | disclosed |