⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL16541095 | 0.73 | TSHR (0.37) | — | |
| SCHEMBL16704755 | 0.69 | — | — | |
| SCHEMBL7743072 | 0.67 | — | — | |
| SCHEMBL23829874 | 0.65 | — | — | |
| Nitric Acid SCHEMBL7114599 | 0.65 | CA5A (0.50) | — | |
| SCHEMBL12810149 | 0.65 | — | — | |
| Methylethylamine SCHEMBL9472991 | 0.65 | — | — | |
| Hydrochloric Acid SCHEMBL28070506 | 0.65 | — | — | |
| Methylnitramide SCHEMBL3344031 | 0.62 | — | — | |
| Nitroethane SCHEMBL35035 | 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 |
|---|---|---|---|---|---|---|---|
| WO-1996037449-A1 | METHOD FOR PREPARING ETHYLBENZENE FROM 4-VINYLCYCLOHEXENE | KOREA KUMHO PETROCHEMICAL CO., LTD. (KR) | 1996-11-28 | — | — | WO | disclosed |