⚠ 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 | |
|---|---|---|---|---|
| Ethylene SCHEMBL10778933 | 0.93 | — | — | |
| SCHEMBL1422350 | 0.93 | ALDH1A1 (0.44) | — | |
| SCHEMBL36528 | 0.93 | — | — | |
| SCHEMBL28488745 | 0.89 | — | — | |
| Methane SCHEMBL28300736 | 0.89 | — | — | |
| SCHEMBL10400342 | 0.89 | — | — | |
| Acetone SCHEMBL27988781 | 0.89 | LMNA (0.46) | — | |
| Acetone SCHEMBL9445711 | 0.89 | LMNA (0.46) | — | |
| Sulfurous Acid SCHEMBL10800907 | 0.88 | ALDH1A1 (0.38) | — | |
| Sulfurous Acid SCHEMBL8579648 | 0.86 | ALDH1A1 (0.36) | — |
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-4421935-A | Process for the preparation of bicyclo [2.2.] heptene derivatives | SHELL OIL COMPANY (US) | 1983-12-20 | — | — | US | disclosed |