⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL11372909 | 0.86 | ALDH1A1 (0.31) | — | |
| SCHEMBL11005542 | 0.84 | SRD5A2 (0.35) | — | |
| SCHEMBL6641316 | 0.71 | OAT (0.37) | — | |
| SCHEMBL442745 | 0.71 | ALDH1A1 (0.33) | — | |
| SCHEMBL12813015 | 0.69 | NPC1 (0.41) | — | |
| SCHEMBL16499005 | 0.67 | HPGD (0.45) | — | |
| SCHEMBL14879777 | 0.66 | AKT1 (0.31) | — | |
| SCHEMBL22606095 | 0.65 | ESR1 (0.32) | — | |
| SCHEMBL10940131 | 0.65 | — | — | |
| SCHEMBL16010905 | 0.65 | CYP1A2 (0.32) | — |
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-107602366-A | The preparation method of the ketone of 4,4 dimethyl, 2 cyclopentene 1 | 中国药科大学 | 2018-01-19 | — | — | CN | disclosed |