⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL6579986 | 0.74 | CYP1A2 (0.33) | — | |
| SCHEMBL28976377 | 0.73 | ALOX15 (0.37) | — | |
| SCHEMBL27519971 | 0.73 | ALOX15 (0.37) | — | |
| SCHEMBL28976380 | 0.73 | ALOX15 (0.37) | — | |
| Hydrochloric Acid SCHEMBL29069900 | 0.72 | MAPK1 (0.36) | — | |
| SCHEMBL1355956 | 0.72 | EP300 (0.31) | — | |
| SCHEMBL7387498 | 0.70 | EP300 (0.30) | — | |
| SCHEMBL7387222 | 0.70 | CYP2C19 (0.31) | — | |
| SCHEMBL3812519 | 0.67 | NPSR1 (0.35) | — | |
| SCHEMBL27508457 | 0.67 | EPHX1 (0.33) | — |
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-6559318-B1 | Hydrolysis of 1,1,3,3-tetraalkoxyalkane to 3,3-dialkoxypropionaldehyde using acid catalyst; Henry reaction with nitromethane; dehydration, Diels-Alder reaction, hydrogenation, cyanation, saponification | BASF AKTIENGESELLSCHAFT (DE) | 2003-05-06 | — | — | US | disclosed |