⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11685993 | 0.76 | — | — | |
| SCHEMBL11687970 | 0.71 | — | — | |
| SCHEMBL11006230 | 0.66 | — | — | |
| Ethylene Glycol SCHEMBL29111379 | 0.65 | TSHR (0.37) | — | |
| 3-Methylbutanol SCHEMBL29033876 | 0.63 | ALDH1A1 (0.32) | — | |
| Oxirane SCHEMBL28301804 | 0.63 | — | — | |
| Propanol SCHEMBL1866158 | 0.61 | ALDH1A1 (0.35) | — | |
| Isobutanol SCHEMBL23795334 | 0.61 | TSHR (0.53) | — | |
| Alcohol SCHEMBL829261 | 0.61 | — | — | |
| SCHEMBL1330501 | 0.60 | — | — |
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-4042601-A | ORGANOLEPTIC, FOODS, CHEWING GUM, MEDICINES | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1977-08-16 | — | — | US | disclosed |
| US-4031257-A | CHEWING GUM, MEDICINAL PRODUCTS | INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) | 1977-06-21 | — | — | US | disclosed |