⚠ 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 | |
|---|---|---|---|---|
| Benzene SCHEMBL3361615 | 0.93 | THRB (0.30) | — | |
| Methyl Alcohol SCHEMBL3869122 | 0.89 | — | — | |
| Pyridine SCHEMBL10473930 | 0.82 | TSHR (0.50) | — | |
| SCHEMBL1153 | 0.80 | — | — | |
| SCHEMBL5306546 | 0.80 | LMNA (0.31) | — | |
| SCHEMBL11615697 | 0.80 | — | — | |
| Benzene SCHEMBL17065922 | 0.80 | — | — | |
| Bicarbonate SCHEMBL6258274 | 0.79 | TP53 (0.39) | — | |
| Bromide SCHEMBL7648010 | 0.76 | — | — | |
| SCHEMBL3473432 | 0.76 | — | — |
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-5635404-A | Applications of electrospray ionization mass spectrometry to neutral organic molecules including fullerenes | NEW YORK UNIVERSITY (US) | 1997-06-03 | — | — | US | disclosed |