⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL88339 | 0.97 | — | — | |
| SCHEMBL29017383 | 0.93 | — | — | |
| Water SCHEMBL11201989 | 0.93 | — | — | |
| SCHEMBL11013066 | 0.93 | — | — | |
| Bicarbonate SCHEMBL5680603 | 0.88 | PARP10 (0.54) | — | |
| Isopropyl Alcohol SCHEMBL18394362 | 0.83 | LMNA (0.52) | — | |
| Butane SCHEMBL27605886 | 0.83 | LTA4H (0.50) | — | |
| SCHEMBL29118345 | 0.81 | LTA4H (0.46) | — | |
| SCHEMBL27432466 | 0.79 | ALDH1A1 (0.50) | — | |
| Resorcinol SCHEMBL15775694 | 0.79 | CYP3A4 (0.57) | — |
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-110573483-A | Separation of phenol isomers | 安道麦阿甘有限公司 | 2019-12-13 | — | — | CN | disclosed |