⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9860838 | 0.73 | ITGB1 (0.37) | — | |
| Ammonia Solution, Strong SCHEMBL11055628 | 0.72 | ITGB1 (0.36) | — | |
| Caprolactam SCHEMBL2036759 | 0.71 | FKBP5 (0.39) | — | |
| 2-Pyrrolidone SCHEMBL2030192 | 0.70 | OR51E2 (0.39) | — | |
| SCHEMBL6797323 | 0.67 | ITGB1 (0.55) | — | |
| SCHEMBL9739310 | 0.66 | CYP2D6 (0.45) | — | |
| SCHEMBL5866592 | 0.66 | THRB (0.34) | — | |
| SCHEMBL11579052 | 0.64 | — | — | |
| Caprolactam SCHEMBL28210694 | 0.64 | FKBP5 (0.37) | — | |
| SCHEMBL11662224 | 0.64 | — | — |
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-4944963-A | In situ crosslinking of polyelectrolytes | MCNEIL-PPC, INC. (US) | 1990-07-31 | — | — | US | disclosed |