⚠ 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 | |
|---|---|---|---|---|
| Pyrimidine SCHEMBL1050291 | 0.80 | CA1 (0.40) | — | |
| Pyrimidine SCHEMBL6837713 | 0.78 | — | — | |
| Pyrimidine SCHEMBL10646 | 0.78 | TSHR (0.50) | — | |
| Pyrimidine SCHEMBL19437633 | 0.78 | TSHR (0.50) | — | |
| Pyrimidine SCHEMBL1846 | 0.78 | — | — | |
| Pyrimidine SCHEMBL11689582 | 0.75 | CA1 (0.47) | — | |
| Pyrimidine SCHEMBL27526411 | 0.74 | — | — | |
| Pyrimidine SCHEMBL27480983 | 0.74 | — | — | |
| Pyrimidine SCHEMBL19876786 | 0.74 | TSHR (0.40) | — | |
| Pyrimidine SCHEMBL27787016 | 0.74 | TSHR (0.40) | — |
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-114702503-B | Ketone compound | 拜耳医药股份有限公司 | 2023-12-22 | — | — | CN | disclosed |