⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL27961444 | 0.76 | — | — | |
| SCHEMBL235333 | 0.72 | — | — | |
| SCHEMBL1492428 | 0.72 | — | — | |
| SCHEMBL21021642 | 0.71 | — | — | |
| SCHEMBL10711846 | 0.70 | — | — | |
| SCHEMBL17195475 | 0.68 | ALDH1A1 (0.50) | — | |
| SCHEMBL10482392 | 0.67 | — | — | |
| SCHEMBL28769846 | 0.67 | — | — | |
| SCHEMBL11566984 | 0.67 | — | — | |
| SCHEMBL27395315 | 0.67 | — | — |
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-105247053-A | Tobacco specific nitrosamine reduction in plants | PHILIP MORRIS PRODUCTS SA | 2016-01-13 | — | — | CN | disclosed |