⚠ 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 | |
|---|---|---|---|---|
| Trifluoroacetic Acid SCHEMBL3499424 | 0.88 | — | — | |
| Trifluoroacetic Acid SCHEMBL72727 | 0.88 | — | — | |
| Trifluoroacetic Acid SCHEMBL1262416 | 0.88 | — | — | |
| Trifluoroacetic Acid SCHEMBL2484766 | 0.88 | ALDH1A1 (0.44) | — | |
| Trifluoroacetic Acid SCHEMBL30657022 | 0.88 | — | — | |
| Trifluoroacetic Acid SCHEMBL4598430 | 0.88 | — | — | |
| Trifluoroacetic Acid SCHEMBL474 | 0.88 | — | — | |
| Trifluoroacetic Acid SCHEMBL7814389 | 0.88 | ALDH1A1 (0.44) | — | |
| Trifluoroacetic Acid SCHEMBL1731636 | 0.85 | — | — | |
| Trifluoroacetic Acid SCHEMBL5242831 | 0.85 | FFAR3 (0.54) | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2011085966-A1 | METHOD FOR PRODUCING PERFLUOROALKYL CYANOBORATES OR PERFLUOROALKYL CYANOFLUOROBORATES | MERCK PATENT GMBH (DE) | 2011-07-21 | — | — | WO | disclosed |