⚠ 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 | |
|---|---|---|---|---|
| Cyanide SCHEMBL6253113 | 0.71 | — | — | |
| SCHEMBL5712 | 0.62 | — | — | |
| Ether SCHEMBL9248674 | 0.62 | ALDH1A1 (0.47) | — | |
| Ether SCHEMBL9248046 | 0.62 | ALDH1A1 (0.47) | — | |
| Ether SCHEMBL6 | 0.62 | — | — | |
| Ether SCHEMBL21406 | 0.62 | ALDH1A1 (0.47) | — | |
| Ether SCHEMBL8160191 | 0.62 | ALDH1A1 (0.47) | — | |
| Ether SCHEMBL27483943 | 0.60 | — | — | |
| Cyclopentane SCHEMBL8923462 | 0.59 | ALDH1A1 (0.39) | — | |
| Benzene SCHEMBL665216 | 0.59 | ALDH1A1 (0.39) | — |
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-2010133312-A1 | HALOGEN-SUBSTITUTED COMPOUNDS AS PESTICIDES | BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) | 2010-11-25 | — | — | WO | disclosed |