⚠ 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 | |
|---|---|---|---|---|
| Tert-Butanol SCHEMBL115580 | 1.00 | — | — | |
| Tert-Butanol SCHEMBL10864527 | 1.00 | ALDH1A1 (0.42) | — | |
| Tert-Butanol SCHEMBL8464987 | 0.94 | — | — | |
| Tert-Butanol SCHEMBL27793425 | 0.94 | — | — | |
| Tert-Butanol SCHEMBL3628777 | 0.93 | — | — | |
| Tert-Butanol SCHEMBL20503401 | 0.93 | ALDH1A1 (0.46) | — | |
| Tert-Butanol SCHEMBL282 | 0.93 | — | — | |
| Tert-Butanol SCHEMBL788666 | 0.93 | ALDH1A1 (0.46) | — | |
| Tert-Butanol SCHEMBL25297067 | 0.86 | ALDH1A1 (0.42) | — | |
| Tert-Butanol SCHEMBL11425990 | 0.86 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-103619951-B | Compositions | 日本瑞翁株式会社 | 2016-11-23 | — | — | CN | disclosed |