⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL5139278 | 0.88 | — | — | |
| Fluoride SCHEMBL5163586 | 0.86 | — | — | |
| Fluoride SCHEMBL1539678 | 0.86 | — | — | |
| Hydrochloric Acid SCHEMBL3380699 | 0.86 | — | — | |
| Hydrochloric Acid SCHEMBL4442610 | 0.86 | — | — | |
| Bromide SCHEMBL1539633 | 0.86 | — | — | |
| Hydrochloric Acid SCHEMBL8159351 | 0.86 | — | — | |
| Bromide SCHEMBL28565475 | 0.84 | — | — | |
| Hydrochloric Acid SCHEMBL28150391 | 0.84 | — | — | |
| SCHEMBL27619175 | 0.83 | PTGS2 (0.35) | — |
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-5494874-A | TITANIUM COMPLEXES WITH A COCATALYST AS POLYMERIZATION CATALYSTS | THE DOW CHEMICAL COMPANY (US) | 1996-02-27 | — | — | US | disclosed |