⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11585533 | 0.85 | — | — | |
| SCHEMBL269435 | 0.78 | ALDH1A1 (0.39) | — | |
| SCHEMBL11622365 | 0.78 | — | — | |
| Isobutane SCHEMBL3983285 | 0.76 | ALDH1A1 (0.38) | — | |
| Ethane SCHEMBL3987243 | 0.76 | ALDH1A1 (0.38) | — | |
| SCHEMBL11693702 | 0.74 | — | — | |
| Benzene SCHEMBL9001603 | 0.72 | ALDH1A1 (0.35) | — | |
| SCHEMBL11337938 | 0.70 | — | — | |
| Ethyl Hydrogen Phosphonate SCHEMBL11587920 | 0.68 | — | — | |
| SCHEMBL11334809 | 0.68 | — | — |
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-4052484-A | SUBSTITUTED CYCLIC PHOSPHINE OXIDES | BAYER AKTIENGESELLSCHAFT (DT) | 1977-10-04 | — | — | US | disclosed |