⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL15235779 | 1.00 | — | — | |
| SCHEMBL19262701 | 0.96 | — | — | |
| SCHEMBL15235788 | 0.89 | — | — | |
| SCHEMBL13245022 | 0.88 | — | — | |
| SCHEMBL254610 | 0.88 | ANPEP (0.41) | — | |
| SCHEMBL15237910 | 0.87 | ADRB2 (0.37) | — | |
| SCHEMBL15227416 | 0.86 | — | — | |
| SCHEMBL21046331 | 0.86 | — | — | |
| SCHEMBL15227443 | 0.86 | — | — | |
| SCHEMBL15235778 | 0.86 | — | — |
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 3 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 | claimed |
| US-20130231323-A1 | ETHYNYLBENZENE DERIVATIVES | DUKE UNIVERSITY (US) | 2013-09-05 | — | — | US | claimed |
| WO-2012031298-A2 | ETHYNYLBENZENE DERIVATIVES | DUKE UNIVERSITY (US) | 2012-03-08 | — | — | WO | claimed |