⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL28941794 | 0.88 | — | — | |
| SCHEMBL19665087 | 0.84 | CA12 (0.50) | — | |
| Hydrazine SCHEMBL29093630 | 0.81 | IDO1 (0.36) | — | |
| SCHEMBL28784067 | 0.81 | CA12 (0.30) | — | |
| SCHEMBL4585154 | 0.79 | CA12 (0.40) | — | |
| SCHEMBL12562821 | 0.74 | SLC6A4 (0.45) | — | |
| SCHEMBL13699010 | 0.74 | ALDH1A1 (0.53) | — | |
| Acetic Acid SCHEMBL7536061 | 0.72 | CES2 (0.42) | — | |
| SCHEMBL21578555 | 0.72 | ALDH1A1 (0.50) | — | |
| SCHEMBL18818912 | 0.70 | TAAR1 (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 |
|---|---|---|---|---|---|---|---|
| CN-103857668-B | As the ethynyl derivatives serving of MGLUR5 allosteric modulators | HOFFMAN-LA ROCHE LTD. (CH) | 2016-04-13 | — | — | CN | disclosed |