⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL20214149 | 0.87 | TSHR (0.48) | — | |
| SCHEMBL2778945 | 0.77 | TSHR (0.43) | — | |
| SCHEMBL1326711 | 0.77 | TSHR (0.43) | — | |
| SCHEMBL1326708 | 0.77 | TSHR (0.43) | — | |
| SCHEMBL3237619 | 0.75 | — | — | |
| SCHEMBL3237622 | 0.75 | — | — | |
| SCHEMBL4299637 | 0.73 | — | — | |
| SCHEMBL4426777 | 0.73 | TRPA1 (0.37) | — | |
| SCHEMBL27899270 | 0.72 | TSHR (0.43) | — | |
| SCHEMBL1446304 | 0.72 | — | — |
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-6300515-B1 | ISOMERIZING AT LEAST ONE ALLYLIC SUBSTRATE HAVING ACYLOXYL GROUP OR HYDROXYL GROUP AT ALLYL POSITION THEREOF, TO PRODUCE CORRESPONDING ALLYLIC ISOMER, IN PRESENCE OF CATALYST COMPRISING GROUP VIII-X METAL COMPOUND AND PHOSPHITE COMPOUND | MITSUBISHI CHEMICAL CORPORATION (JP) | 2001-10-09 | — | — | US | disclosed |
| US-6300515-B1 | ISOMERIZING AT LEAST ONE ALLYLIC SUBSTRATE HAVING ACYLOXYL GROUP OR HYDROXYL GROUP AT ALLYL POSITION THEREOF, TO PRODUCE CORRESPONDING ALLYLIC ISOMER, IN PRESENCE OF CATALYST COMPRISING GROUP VIII-X METAL COMPOUND AND PHOSPHITE COMPOUND | MITSUBISHI CHEMICAL CORPORATION (JP) | 2001-10-09 | — | — | US | disclosed |
| US-4062900-A | OR BUTENEDIOLHYDROLYZING DIACETOXY-BUTANE OR BUTENE | MITSUBISHI CHEMICAL INDUSTRIES LIMITED (JA) | 1977-12-13 | — | — | US | disclosed |