⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL108642 | 0.87 | CES1 (1.00) | — | |
| SCHEMBL105956 | 0.78 | — | — | |
| SCHEMBL17512855 | 0.77 | CES1 (0.67) | — | |
| SCHEMBL2063233 | 0.75 | — | — | |
| SCHEMBL27869375 | 0.75 | CES2 (0.75) | — | |
| SCHEMBL534976 | 0.75 | CES1 (0.88) | — | |
| SCHEMBL15821145 | 0.73 | — | — | |
| SCHEMBL10936238 | 0.73 | CES1 (0.73) | — | |
| SCHEMBL8677135 | 0.73 | — | — | |
| SCHEMBL13998251 | 0.73 | — | — |
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-4048306-A | ANTIBACTERIAL | BOEHRINGER INGELHEIM GMBH (DT) | 1977-09-13 | — | — | US | disclosed |
| US-3972942-A | PALLADIUM CHLORIDE CATALYST, COPPER CHLORIDE, OXYGEN | DIAMOND SHAMROCK CORPORATION (US) | 1976-08-03 | — | — | US | disclosed |
| US-3947521-A | PALLADIUM CHLORIDE CATALYST | DIAMOND SHAMROCK CORPORATION (US) | 1976-03-30 | — | — | US | disclosed |