⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL158775 | 0.95 | — | — | |
| SCHEMBL15235776 | 0.95 | — | — | |
| SCHEMBL19262864 | 0.90 | — | — | |
| SCHEMBL254427 | 0.88 | ANPEP (0.41) | — | |
| SCHEMBL255183 | 0.85 | — | — | |
| SCHEMBL14400918 | 0.85 | — | — | |
| SCHEMBL405336 | 0.85 | — | — | |
| SCHEMBL12837824 | 0.85 | — | — | |
| SCHEMBL19262602 | 0.84 | — | — | |
| SCHEMBL15237911 | 0.81 | — | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20170349544-A1 | Ethynylbenzene Derivatives | DUKE UNIVERSITY | 2017-12-07 | — | — | US | disclosed |
| WO-2012031298-A2 | ETHYNYLBENZENE DERIVATIVES | DUKE UNIVERSITY (US) | 2012-03-08 | — | — | WO | disclosed |