⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL7737660 | 0.63 | — | — | |
| SCHEMBL27616055 | 0.62 | — | — | |
| SCHEMBL28023839 | 0.62 | TSHR (0.55) | — | |
| SCHEMBL8582056 | 0.60 | — | — | |
| SCHEMBL8579890 | 0.60 | — | — | |
| SCHEMBL13685 | 0.60 | — | — | |
| SCHEMBL27459073 | 0.60 | TSHR (0.71) | — | |
| SCHEMBL4486363 | 0.58 | — | — | |
| Butane SCHEMBL15203618 | 0.58 | — | — | |
| SCHEMBL26275 | 0.58 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-1222157-B1 | PROCESS FOR THE CARBONYLATION OF AN ACETYLENICALLY UNSATURATED COMPOUND | SHELL INT RESEARCH (NL) | 2004-04-28 | — | — | EP | disclosed |
| EP-1222157-A1 | PROCESS FOR THE CARBONYLATION OF AN ACETYLENICALLY UNSATURATED COMPOUND | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 2002-07-17 | — | — | EP | disclosed |
| WO-2001028972-A1 | PROCESS FOR THE CARBONYLATION OF AN ACETYLENICALLY UNSATURATED COMPOUND | SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V. (NL) | 2001-04-26 | — | — | WO | disclosed |