⚠ 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 | |
|---|---|---|---|---|
| 3-Chloropropanol SCHEMBL19178 | 0.96 | — | — | |
| 3-Chloropropanol SCHEMBL17028869 | 0.96 | TSHR (0.50) | — | |
| 3-Chloropropanol SCHEMBL1653575 | 0.92 | — | — | |
| 3-Chloropropanol SCHEMBL28474832 | 0.92 | — | — | |
| 3-Chloropropanol SCHEMBL31197932 | 0.92 | — | — | |
| 3-Chloropropanol SCHEMBL30626520 | 0.92 | — | — | |
| 3-Chloropropanol SCHEMBL28742500 | 0.92 | — | — | |
| Benzene SCHEMBL6493686 | 0.85 | ALDH1A1 (0.40) | — | |
| 3-Chloropropanol SCHEMBL10359618 | 0.85 | — | — | |
| SCHEMBL1041 | 0.83 | — | — |
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-105777482-A | Synthesis method of 1-(1-chloromethylvinyl)-2,4-difluorobenzene | 浙江大学宁波理工学院 | 2016-07-20 | — | — | CN | disclosed |