⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL217180 | 0.83 | ALDH1A1 (0.38) | — | |
| Trimethylammonium SCHEMBL27614440 | 0.77 | ALDH1A1 (0.33) | — | |
| SCHEMBL28551032 | 0.77 | — | — | |
| Dodecane SCHEMBL12471451 | 0.74 | ALDH1A1 (0.39) | — | |
| SCHEMBL303729 | 0.72 | — | — | |
| SCHEMBL10885150 | 0.71 | TSHR (0.35) | — | |
| SCHEMBL1421409 | 0.71 | ALDH1A1 (0.35) | — | |
| SCHEMBL24499 | 0.70 | — | — | |
| SCHEMBL29201232 | 0.69 | TDP1 (0.69) | — | |
| Acetic Acid Butyl Ester SCHEMBL9115638 | 0.69 | ALDH1A1 (0.62) | — |
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-5340451-A | Treating polymer with plasma, contacting with metal compound, recovering combination | INTERNATIONAL BUSINESS MACHINES CORPORATION (US) | 1994-08-23 | — | — | US | disclosed |