⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL514121 | 0.83 | ALDH1A1 (0.34) | — | |
| SCHEMBL512963 | 0.79 | CES1 (0.38) | — | |
| SCHEMBL27547589 | 0.78 | ALDH1A1 (0.39) | — | |
| Sulfuric Acid SCHEMBL27665149 | 0.77 | ALDH1A1 (0.42) | — | |
| Trimethylammonium SCHEMBL19664270 | 0.77 | — | — | |
| SCHEMBL167852 | 0.76 | — | — | |
| SCHEMBL167853 | 0.76 | ALOX15 (0.39) | — | |
| Sulfuric Acid SCHEMBL27509967 | 0.76 | ALDH1A1 (0.41) | — | |
| SCHEMBL27868438 | 0.75 | — | — | |
| SCHEMBL1923846 | 0.75 | ALDH1A1 (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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5439998-A | Water and oil repellent | ELF ATOCHEM (FR) | 1995-08-08 | — | — | US | claimed |
| US-5439998-A | Water and oil repellent | ELF ATOCHEM (FR) | 1995-08-08 | — | — | US | disclosed |