⚠ 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 | |
|---|---|---|---|---|
| Isobutane SCHEMBL3368265 | 0.54 | — | — | |
| Isobutane SCHEMBL28999929 | 0.54 | ALDH1A1 (0.43) | — | |
| Isobutane SCHEMBL28999947 | 0.54 | — | — | |
| Isobutane SCHEMBL27999649 | 0.49 | ALDH1A1 (0.38) | — | |
| Isobutane SCHEMBL28376961 | 0.49 | — | — | |
| SCHEMBL2029 | 0.49 | — | — | |
| Isobutane SCHEMBL27610905 | 0.49 | — | — | |
| SCHEMBL4591460 | 0.49 | — | — | |
| SCHEMBL17378031 | 0.49 | — | — | |
| SCHEMBL7526092 | 0.49 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-0384211-B1 | Substituted acrylic-acid esters | BAYER AG (DE) | 1994-09-07 | — | — | EP | claimed |