⚠ 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 | |
|---|---|---|---|---|
| Water SCHEMBL27284941 | 0.78 | BBOX1 (0.43) | — | |
| Water SCHEMBL27684661 | 0.75 | BBOX1 (0.41) | — | |
| Water SCHEMBL4391926 | 0.75 | BBOX1 (0.41) | — | |
| Acrylonitrile SCHEMBL28301589 | 0.75 | ALDH1A1 (0.45) | — | |
| SCHEMBL15863130 | 0.75 | BBOX1 (0.35) | — | |
| SCHEMBL15863172 | 0.74 | SMN1; SMN2 (0.32) | — | |
| SCHEMBL33742 | 0.74 | — | — | |
| SCHEMBL5092852 | 0.74 | ALDH1A1 (0.38) | — | |
| SCHEMBL29239086 | 0.73 | BBOX1 (0.34) | — | |
| Bromide SCHEMBL15863019 | 0.73 | HTT (0.42) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-12576055-B2 | Disease detection and treatment based on trimethyl-lysine levels | THE CLEVELAND CLINIC FOUNDATION (US) | 2026-03-17 | — | — | US | disclosed |
| CN-109640967-B | Method for inhibiting conversion of choline to Trimethylamine (TMA) | 宝洁公司 | 2022-04-29 | — | — | CN | disclosed |
| US-20180000754-A1 | METHODS FOR INHIBITING CONVERSION OF CHOLINE TO TRIMETHYLAMINE (TMA) | THE CLEVELAND CLINIC FOUNDATION | 2018-01-04 | — | — | US | disclosed |