⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL222149 | 0.97 | — | — | |
| Hydrochloric Acid SCHEMBL7626638 | 0.93 | LTA4H (0.50) | — | |
| Water SCHEMBL27842141 | 0.93 | — | — | |
| SCHEMBL9005962 | 0.93 | — | — | |
| Dimethylamine SCHEMBL28239734 | 0.85 | TSHR (0.46) | — | |
| Trimethylammonium SCHEMBL27867314 | 0.85 | CA4 (0.46) | — | |
| Butane SCHEMBL15859328 | 0.83 | LTA4H (0.45) | — | |
| O-Xylene SCHEMBL27639892 | 0.83 | TSHR (0.53) | — | |
| SCHEMBL9687889 | 0.81 | LTA4H (0.39) | — | |
| SCHEMBL22219417 | 0.79 | ALDH1A1 (0.50) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-5519109-A | SEALANTS, ADHESIVES | HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) | 1996-05-21 | — | — | US | disclosed |