⚠ 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 SCHEMBL28415969 | 0.89 | DPP4 (0.33) | — | |
| Trifluoroacetic Acid SCHEMBL14738907 | 0.89 | DPP4 (0.33) | — | |
| Trifluoroacetic Acid SCHEMBL3025153 | 0.78 | OAT (0.36) | — | |
| SCHEMBL195234 | 0.78 | — | — | |
| SCHEMBL429737 | 0.78 | — | — | |
| SCHEMBL1201325 | 0.78 | — | — | |
| Trifluoroacetic Acid SCHEMBL5233659 | 0.76 | EPHX2 (0.33) | — | |
| Trifluoroacetic Acid SCHEMBL28133460 | 0.75 | OAT (0.35) | — | |
| Trifluoroacetic Acid SCHEMBL3154232 | 0.75 | OAT (0.35) | — | |
| Hydrochloric Acid SCHEMBL286062 | 0.75 | — | — |
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-20240246968-A1 | SMALL MOLECULE INHIBITORS OF KRAS G12C MUTANT | MERCK SHARP & DOHME LLC | 2024-07-25 | — | — | US | disclosed |