⚠ 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 | |
|---|---|---|---|---|
| Nicotinaldehyde SCHEMBL28129266 | 1.00 | — | — | |
| Nicotinaldehyde SCHEMBL28069499 | 0.98 | ALDH1A1 (0.58) | — | |
| Nicotinaldehyde SCHEMBL29364000 | 0.98 | — | — | |
| Nicotinaldehyde SCHEMBL55950 | 0.98 | — | — | |
| Nicotinaldehyde SCHEMBL28288370 | 0.95 | — | — | |
| Nicotinaldehyde SCHEMBL27451223 | 0.95 | ALDH1A1 (0.56) | — | |
| Nicotinaldehyde SCHEMBL28243821 | 0.95 | — | — | |
| Nicotinaldehyde SCHEMBL3636771 | 0.95 | — | — | |
| Nicotinaldehyde SCHEMBL6403706 | 0.93 | ALDH1A1 (0.54) | — | |
| Nicotinaldehyde SCHEMBL27910267 | 0.93 | ALDH1A1 (0.54) | — |
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-113793646-A | Spectral image unmixing method based on weighted nonnegative matrix decomposition and application thereof | 上海交通大学 | 2021-12-14 | — | — | CN | disclosed |