⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL30525255 | 0.89 | ATM (0.36) | — | |
| SCHEMBL30525229 | 0.88 | TAAR1 (0.41) | — | |
| SCHEMBL30525241 | 0.86 | ADORA2A (0.36) | — | |
| SCHEMBL30525245 | 0.83 | MDM2 (0.44) | — | |
| SCHEMBL29122596 | 0.83 | — | — | |
| SCHEMBL30525252 | 0.83 | ADORA2A (0.45) | — | |
| SCHEMBL28250728 | 0.81 | ALDH1A1 (0.47) | — | |
| SCHEMBL29123132 | 0.81 | ADORA2A (0.39) | — | |
| SCHEMBL29122943 | 0.81 | ADORA2A (0.39) | — | |
| SCHEMBL30525228 | 0.81 | MAOB (0.37) | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-116535397-A | Isobenzofuran-1 (3H) -one compound, preparation method, pharmaceutical composition and application thereof | 中国医学科学院药物研究所 | 2023-08-04 | — | — | CN | disclosed |