⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9058801 | 0.78 | PTP4A3 (0.39) | — | |
| SCHEMBL2086358 | 0.76 | ALDH1A1 (0.38) | — | |
| SCHEMBL10491668 | 0.69 | ALDH1A1 (0.42) | — | |
| SCHEMBL1445280 | 0.68 | — | — | |
| SCHEMBL8991846 | 0.67 | TSHR (0.32) | — | |
| SCHEMBL27511292 | 0.66 | TSHR (0.41) | — | |
| SCHEMBL18314332 | 0.65 | TSHR (0.31) | — | |
| SCHEMBL18636049 | 0.65 | — | — | |
| SCHEMBL11417209 | 0.63 | ALDH1A1 (0.38) | — | |
| SCHEMBL28120289 | 0.63 | TDP1 (0.52) | — |
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-4201569-A | 2,3-Disubstituted aralkylaminoacrylonitriles and use as herbicides | GULF OIL CORPORATION (US) | 1980-05-06 | — | — | US | disclosed |