⚠ 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 | |
|---|---|---|---|---|
| Propionitrile SCHEMBL11197519 | 0.85 | — | — | |
| Propionitrile SCHEMBL11185933 | 0.85 | — | — | |
| Isopropylamine SCHEMBL6824773 | 0.84 | — | — | |
| Acetonitrile SCHEMBL11710897 | 0.81 | ALDH1A1 (0.67) | — | |
| Acetonitrile SCHEMBL17873201 | 0.81 | ALDH1A1 (0.67) | — | |
| Water SCHEMBL5799352 | 0.80 | — | — | |
| Water SCHEMBL29870745 | 0.80 | — | — | |
| Propionitrile SCHEMBL10861814 | 0.80 | — | — | |
| SCHEMBL11709285 | 0.79 | ALDH1A1 (0.62) | — | |
| Propane SCHEMBL9633655 | 0.77 | — | — |
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-4026831-A | ADHESIVES, PAINT RESINS, ELECTROSTATIC INHIBITORS, RUST INHIBITORS | MIYOSHI YUSHI KABUSHIKI KAISHA (JA) | 1977-05-31 | — | — | US | disclosed |