⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL22440489 | 0.72 | HTR2A (0.37) | — | |
| SCHEMBL30422289 | 0.71 | HTR2C (0.34) | — | |
| SCHEMBL29479135 | 0.69 | ALDH1A1 (0.39) | — | |
| SCHEMBL24373046 | 0.69 | ALDH1A1 (0.39) | — | |
| SCHEMBL23465146 | 0.66 | PARP1 (0.32) | — | |
| SCHEMBL24891788 | 0.63 | HTT (0.46) | — | |
| SCHEMBL1497107 | 0.62 | HTR2A (0.36) | — | |
| SCHEMBL30420972 | 0.62 | HTR2A (0.33) | — | |
| SCHEMBL23979946 | 0.62 | HTR2A (0.33) | — | |
| SCHEMBL21994455 | 0.62 | PNMT (0.33) | — |
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-2021219072-A1 | PREPARATION AND APPLICATION METHOD OF HETEROCYCLIC COMPOUND AS KRAS INHIBITOR | 上海科州药物研发有限公司 (CN) | 2021-11-04 | — | — | WO | disclosed |