⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7009732 | 0.57 | — | — | |
| Hexamethylbenzene SCHEMBL114857 | 0.56 | RXFP1 (0.33) | — | |
| SCHEMBL14518209 | 0.52 | — | — | |
| Hexamethylbenzene SCHEMBL3853890 | 0.51 | RXFP1 (0.31) | — | |
| Hexamethylbenzene SCHEMBL10952629 | 0.51 | RXFP1 (0.31) | — | |
| Hexamethylbenzene SCHEMBL10608743 | 0.51 | RXFP1 (0.31) | — | |
| Hexamethylbenzene SCHEMBL10609849 | 0.51 | RXFP1 (0.31) | — | |
| Hexamethylbenzene SCHEMBL9419367 | 0.51 | RXFP1 (0.31) | — | |
| Hexamethylbenzene SCHEMBL9577265 | 0.51 | RXFP1 (0.31) | — | |
| Hexamethylbenzene SCHEMBL10952799 | 0.51 | RXFP1 (0.31) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-20170001958-A1 | INHIBITORS OF MITOCHONDRIAL PYRUVATE DEHYDROGENASE KINASE ISOFORMS 1-4 AND USES THEREOF | THE BOARD OF REGENTS OF THE UNIVERSITY OF TEXAS SYSTEM (US) | 2017-01-05 | — | — | US | disclosed |