⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7271127 | 0.98 | — | — | |
| SCHEMBL5791268 | 0.85 | — | — | |
| SCHEMBL11209037 | 0.84 | — | — | |
| SCHEMBL1401808 | 0.82 | — | — | |
| Ethane SCHEMBL9435627 | 0.76 | — | — | |
| SCHEMBL27974157 | 0.76 | ALDH1A1 (0.35) | — | |
| SCHEMBL14319853 | 0.75 | — | — | |
| Isobutanol SCHEMBL29108975 | 0.74 | TSHR (0.41) | — | |
| Methyl Alcohol SCHEMBL11431123 | 0.73 | ALDH1A1 (0.33) | — | |
| SCHEMBL3974885 | 0.73 | KMT2A (0.30) | — |
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-6310023-B1 | SODIUM CITRATE AND 0.5 TO 3 WT % OF TOTAL COMPOSITION OF 2-PHOSPHONO-BUTANE-1,2,4-TRICARBOXYLIC ACID; NONSPOTTING | UNILEVER HOME & PERSONAL CARE USA, DIVISION OF CONOPCO | 2001-10-30 | — | — | US | disclosed |
| WO-2001036576-A1 | MACHINE DISH WASH COMPOSITIONS | UNILEVER PLC (GB) | 2001-05-25 | — | — | WO | disclosed |