⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL31474064 | 0.83 | — | — | |
| SCHEMBL114775 | 0.81 | EPHX1 (0.39) | — | |
| SCHEMBL5983615 | 0.78 | — | — | |
| SCHEMBL7548770 | 0.77 | GRIN2D (0.31) | — | |
| SCHEMBL1861367 | 0.77 | — | — | |
| SCHEMBL13406761 | 0.75 | CYP4F2 (0.31) | — | |
| SCHEMBL6090748 | 0.75 | CYP4F2 (0.31) | — | |
| SCHEMBL14252065 | 0.75 | CYP4F2 (0.31) | — | |
| SCHEMBL2152091 | 0.75 | CYP4F2 (0.31) | — | |
| SCHEMBL28340397 | 0.75 | CYP4F2 (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-20090131299-A1 | 3-Methylbenzyl-Isobutyrate | SYMRISE GMBH & CO. KG (DE) | 2009-05-21 | — | — | US | disclosed |