⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL22443509 | 0.73 | TSHR (0.33) | — | |
| SCHEMBL22443506 | 0.73 | TSHR (0.33) | — | |
| SCHEMBL22453472 | 0.73 | — | — | |
| SCHEMBL10798478 | 0.69 | ACHE (0.30) | — | |
| SCHEMBL22443618 | 0.68 | ALDH1A1 (0.40) | — | |
| SCHEMBL22443617 | 0.68 | ALDH1A1 (0.40) | — | |
| SCHEMBL22443728 | 0.68 | ALDH1A1 (0.40) | — | |
| SCHEMBL22453424 | 0.67 | CTSK (0.37) | — | |
| SCHEMBL12344452 | 0.65 | — | — | |
| SCHEMBL22453301 | 0.65 | TSHR (0.36) | — |
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-103492373-B | As the ethynyl derivatives serving of the positive allosteric modulators of MGLUR5 | HOFFMAN-LA ROCHE LTD. (CH) | 2015-09-16 | — | — | CN | disclosed |