⚠ 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 SCHEMBL9765186 | 0.80 | ALDH1A1 (0.33) | — | |
| SCHEMBL188749 | 0.76 | — | — | |
| SCHEMBL3207667 | 0.74 | ALDH1A1 (0.36) | — | |
| Acetaldehyde SCHEMBL1401397 | 0.74 | TSHR (0.43) | — | |
| Acetaldehyde SCHEMBL225414 | 0.74 | — | — | |
| SCHEMBL11079148 | 0.73 | LMNA (0.55) | — | |
| SCHEMBL29247955 | 0.73 | — | — | |
| SCHEMBL6756283 | 0.72 | — | — | |
| SCHEMBL8977760 | 0.72 | ALDH1A1 (0.32) | — | |
| Isobutyraldehyde SCHEMBL9790327 | 0.71 | — | — |
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-4469887-A | MULTISTAGE | CHEMISCHE WERKE HUELS, AG (DE) | 1984-09-04 | — | — | US | disclosed |