⚠ 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 SCHEMBL28069769 | 0.82 | TSHR (0.35) | — | |
| Water SCHEMBL9216449 | 0.79 | — | — | |
| SCHEMBL43598 | 0.79 | — | — | |
| Thiophene SCHEMBL28565010 | 0.76 | ALDH1A1 (0.33) | — | |
| Hydrochloric Acid SCHEMBL30319590 | 0.76 | — | — | |
| SCHEMBL30117302 | 0.76 | — | — | |
| SCHEMBL3900993 | 0.76 | — | — | |
| Malonaldehyde SCHEMBL27797023 | 0.73 | — | — | |
| Furan SCHEMBL28124278 | 0.71 | MAPK1 (0.38) | — | |
| Butane SCHEMBL19459012 | 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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-106496091-B | A kind of 2 dicarbapentaborane substituted azole class compounds and preparation method thereof | 新乡医学院 | 2018-05-22 | — | — | CN | disclosed |
| CN-106496091-A | A kind of 2 dicarbapentaborane substituted azole class compounds and preparation method thereof | 新乡医学院 | 2017-03-15 | — | — | CN | disclosed |