⚠ 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 | |
|---|---|---|---|---|
| Benzene SCHEMBL11576469 | 0.83 | TSHR (0.35) | — | |
| Benzene SCHEMBL371453 | 0.83 | — | — | |
| Benzene SCHEMBL2132129 | 0.83 | TSHR (0.35) | — | |
| Benzene SCHEMBL10949797 | 0.83 | TSHR (0.35) | — | |
| Benzene SCHEMBL10689677 | 0.79 | TSHR (0.33) | — | |
| Benzene SCHEMBL9805461 | 0.79 | TSHR (0.33) | — | |
| Benzene SCHEMBL8586237 | 0.75 | ALDH1A1 (0.32) | — | |
| Benzene SCHEMBL28350386 | 0.75 | ALDH1A1 (0.32) | — | |
| Benzene SCHEMBL9744618 | 0.69 | LMNA (0.44) | — | |
| Propene SCHEMBL8052825 | 0.69 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-1995016740-A1 | HYDROGEN FLUORIDE COMPOSITION | MOBIL OIL CORPORATION (US) | 1995-06-22 | — | — | WO | disclosed |