⚠ 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 | |
|---|---|---|---|---|
| Isothiocyanate SCHEMBL9351709 | 0.89 | — | — | |
| Pyrimidine SCHEMBL10509081 | 0.82 | — | — | |
| SCHEMBL11305352 | 0.78 | — | — | |
| SCHEMBL352540 | 0.75 | — | — | |
| SCHEMBL3876163 | 0.75 | — | — | |
| SCHEMBL11880449 | 0.75 | — | — | |
| SCHEMBL13281 | 0.71 | — | — | |
| Isothiocyanate SCHEMBL331482 | 0.71 | — | — | |
| Isothiocyanate SCHEMBL8940171 | 0.71 | ALDH1A1 (0.43) | — | |
| Isothiocyanate SCHEMBL4002 | 0.71 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-107922605-A | Polyrotaxane, process for producing the same, and optical composition containing the same | 株式会社德山 | 2018-04-17 | — | — | CN | disclosed |