⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11771989 | 0.96 | ALDH1A1 (0.30) | — | |
| SCHEMBL19628665 | 0.67 | CYP2C9 (0.32) | — | |
| SCHEMBL15047298 | 0.67 | — | — | |
| SCHEMBL2774141 | 0.67 | — | — | |
| SCHEMBL1900408 | 0.65 | ESR1 (0.32) | — | |
| SCHEMBL8906299 | 0.65 | CYP3A4 (0.37) | — | |
| SCHEMBL12564579 | 0.65 | ESR1 (0.32) | — | |
| SCHEMBL1907121 | 0.65 | ESR1 (0.32) | — | |
| SCHEMBL12605623 | 0.65 | ESR1 (0.32) | — | |
| SCHEMBL1907119 | 0.65 | ESR1 (0.32) | — |
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-20170334815-A1 | CATALYST AND METHOD FOR HYDROGENATION OF 1,3-CYCLOBUTANEDIKETONE COMPOUND | INDUSTRIAL TECHNOLOGY RESEARCH INSTITUTE (TW) | 2017-11-23 | — | — | US | disclosed |
| US-20170334815-A1 | CATALYST AND METHOD FOR HYDROGENATION OF 1,3-CYCLOBUTANEDIKETONE COMPOUND | INDUSTRIAL TECHNOLOGY RESEARCH INSTITUTE (TW) | 2017-11-23 | — | — | US | disclosed |