⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL16062079 | 0.75 | ALDH1A1 (0.32) | — | |
| SCHEMBL22970316 | 0.69 | PRKCA (0.31) | — | |
| SCHEMBL4048543 | 0.68 | — | — | |
| SCHEMBL13922054 | 0.68 | — | — | |
| SCHEMBL13597508 | 0.66 | — | — | |
| SCHEMBL27905820 | 0.66 | — | — | |
| SCHEMBL8888741 | 0.66 | PPARA (0.41) | — | |
| SCHEMBL9425008 | 0.65 | — | — | |
| SCHEMBL14627757 | 0.63 | CRHR1 (0.30) | — | |
| SCHEMBL19105292 | 0.63 | ESR1 (0.33) | — |
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-5360819-A | Nonradioactive labels which provide a ketone signal, vapor phase analysis | NORTHEASTERN UNIVERSITY (US) | 1994-11-01 | — | — | US | disclosed |