⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL34607 | 0.92 | ALDH1A1 (0.32) | — | |
| Bromide SCHEMBL584440 | 0.90 | ALDH1A1 (0.31) | — | |
| Iodide SCHEMBL5143897 | 0.90 | ALDH1A1 (0.31) | — | |
| Hydrochloric Acid SCHEMBL819060 | 0.90 | ALDH1A1 (0.31) | — | |
| Water SCHEMBL29258026 | 0.90 | ALDH1A1 (0.31) | — | |
| Bromide SCHEMBL584276 | 0.90 | ALDH1A1 (0.31) | — | |
| Bromide SCHEMBL25396186 | 0.90 | ALDH1A1 (0.31) | — | |
| SCHEMBL4228173 | 0.89 | — | — | |
| Bromide SCHEMBL6882180 | 0.87 | ALDH1A1 (0.30) | — | |
| Water SCHEMBL29258024 | 0.87 | — | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105085129-A | Compound containing difluromethylation and preparation method therefor | SHANGHAI INST ORGANIC CHEM | 2015-11-25 | — | — | CN | claimed |
| CN-105085129-A | Compound containing difluromethylation and preparation method therefor | SHANGHAI INST ORGANIC CHEM | 2015-11-25 | — | — | CN | disclosed |