⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL28166842 | 0.71 | — | — | |
| SCHEMBL475436 | 0.71 | NOTUM (0.30) | — | |
| SCHEMBL10769457 | 0.68 | TSHR (0.32) | — | |
| SCHEMBL28744254 | 0.64 | POLB (0.32) | — | |
| SCHEMBL27296930 | 0.59 | TSHR (0.30) | — | |
| SCHEMBL890924 | 0.57 | — | — | |
| SCHEMBL325503 | 0.57 | — | — | |
| SCHEMBL28427720 | 0.56 | TSHR (0.42) | — | |
| SCHEMBL1046193 | 0.56 | — | — | |
| SCHEMBL28171680 | 0.56 | — | — |
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-117756704-A | Intermediate compound and preparation method thereof, and preparation method of 4-trifluoromethyl nicotinic acid and derivative thereof | 帕潘纳(北京)科技有限公司 | 2024-03-26 | — | — | CN | disclosed |