⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1123838 | 0.57 | — | — | |
| O-Xylene SCHEMBL28108596 | 0.54 | TSHR (0.56) | — | |
| SCHEMBL1426645 | 0.52 | — | — | |
| SCHEMBL21546100 | 0.49 | — | — | |
| Ammonia Solution, Strong SCHEMBL7721602 | 0.48 | — | — | |
| Formamide SCHEMBL1229474 | 0.46 | — | — | |
| Benzene SCHEMBL870097 | 0.46 | ALDH1A1 (0.75) | — | |
| Malonaldehyde SCHEMBL7610452 | 0.46 | — | — | |
| O-Xylene SCHEMBL25200804 | 0.46 | TSHR (0.62) | — | |
| Propionaldehyde SCHEMBL5310572 | 0.46 | — | — |
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-3988117-A | OXO PROCESS | RUHRCHEMIE AKTIENGESELLSCHAFT (DT) | 1976-10-26 | — | — | US | disclosed |