⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL10454809 | 0.75 | — | — | |
| SCHEMBL10455903 | 0.75 | — | — | |
| SCHEMBL10189216 | 0.69 | HSD17B10 (0.33) | — | |
| SCHEMBL1100011 | 0.67 | — | — | |
| SCHEMBL18573344 | 0.67 | — | — | |
| SCHEMBL10491543 | 0.67 | — | — | |
| SCHEMBL29238005 | 0.67 | — | — | |
| SCHEMBL19747799 | 0.67 | — | — | |
| SCHEMBL4047185 | 0.67 | — | — | |
| SCHEMBL14191455 | 0.65 | — | — |
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 8 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| JP-2001011674-A | PREPARATION OF DIFLUORODIENONE COMPOUND | TOHKEM PRODUCTS CORP | 2001-01-16 | — | — | JP | disclosed |
| EP-0188847-B1 | PREPARATION OF 4,4-DISUBSTITUTED CYCLOHEXADIENONES | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 1990-11-14 | — | — | EP | disclosed |
| EP-0188848-B1 | PREPARATION OF 4-FLUOROPHENOLS | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 1988-11-30 | — | — | EP | disclosed |
| US-4760160-A | Preparation of 3-cyano-4-fluorophenol | SHELL OIL COMPANY (US) | 1988-07-26 | — | — | US | disclosed |
| US-4663487-A | HYDROFLUORINATION OF PHENOL, PHENOL ETHER, PHENOL ESTER OR PHENOL CARBONATE | SHELL OIL COMPANY (US) | 1987-05-05 | — | — | US | disclosed |
| EP-0188848-A1 | Preparation of 4-fluorophenols | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 1986-07-30 | — | — | EP | disclosed |
| EP-0188847-A2 | Preparation of 4,4-disubstituted cyclohexadienones | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 1986-07-30 | — | — | EP | disclosed |
| US-4020112-A | WITH SULFUR TETRAFLUORIDE IN HYDROGEN FLUORIDE | E. I. DU PONT DE NEMOURS AND COMPANY (US) | 1977-04-26 | — | — | US | disclosed |