⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL138865 | 0.97 | — | — | |
| Hydrochloric Acid SCHEMBL5558203 | 0.94 | — | — | |
| Monoethanolamine SCHEMBL20360727 | 0.82 | TSHR (0.40) | — | |
| SCHEMBL26395722 | 0.73 | TSHR (0.36) | — | |
| SCHEMBL12557080 | 0.69 | TSHR (0.59) | — | |
| SCHEMBL8742965 | 0.69 | TSHR (0.43) | — | |
| Glycinebetaine SCHEMBL132824 | 0.69 | — | — | |
| SCHEMBL1519046 | 0.67 | — | — | |
| Betaine SCHEMBL134333 | 0.67 | — | — | |
| Betaine SCHEMBL399905 | 0.67 | TSHR (1.00) | — |
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-105474015-A | 3-arylpropinonanitrile compounds for thiol labeling | UNIV STRASBOURG | 2016-04-06 | — | — | CN | disclosed |