⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1508492 | 1.00 | — | — | |
| Water SCHEMBL27463209 | 0.96 | ALDH1A1 (0.38) | — | |
| SCHEMBL115780 | 0.96 | — | — | |
| Phosphine SCHEMBL29066691 | 0.92 | — | — | |
| SCHEMBL2522748 | 0.92 | — | — | |
| Water SCHEMBL28775675 | 0.92 | ALDH1A1 (0.40) | — | |
| SCHEMBL3889667 | 0.92 | — | — | |
| Fluoride SCHEMBL29109230 | 0.92 | ALDH1A1 (0.40) | — | |
| Fluoride SCHEMBL28507610 | 0.92 | ALDH1A1 (0.40) | — | |
| Water SCHEMBL27258720 | 0.92 | — | — |
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-5962718-A | Zirconocenes and hafnocenes with boron-substituted cyclopentadienyl-ligands and the method of producing them | STUDIENGESELLSCHAFT KOHLE MBH (DE) | 1999-10-05 | — | — | US | disclosed |