⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL28370523 | 0.97 | ALDH1A1 (0.41) | — | |
| SCHEMBL555590 | 0.97 | — | — | |
| Hydrochloric Acid SCHEMBL8555531 | 0.93 | — | — | |
| Water SCHEMBL4737329 | 0.93 | — | — | |
| Methyl Alcohol SCHEMBL1615268 | 0.90 | HMGCR (0.48) | — | |
| Benzene SCHEMBL1935095 | 0.90 | ALDH1A1 (0.41) | — | |
| Formaldehyde SCHEMBL11223994 | 0.90 | ALDH1A1 (0.41) | — | |
| Acetone SCHEMBL1591738 | 0.88 | HMGCR (0.46) | — | |
| SCHEMBL11184979 | 0.88 | HMGCR (0.46) | — | |
| Cyclohexane SCHEMBL7317750 | 0.88 | ALDH1A1 (0.39) | — |
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-110903183-A | Novel preparation method of 3,3, 3-trifluoropropionic acid | 湖南有色郴州氟化学有限公司 | 2020-03-24 | — | — | CN | disclosed |