⚠ 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 | |
|---|---|---|---|---|
| Heptane SCHEMBL27717246 | 0.95 | — | — | |
| Decane SCHEMBL170135 | 0.94 | TSHR (1.00) | — | |
| Decane SCHEMBL8505762 | 0.94 | TSHR (1.00) | — | |
| Decane SCHEMBL2999362 | 0.94 | TSHR (1.00) | — | |
| Decane SCHEMBL23499900 | 0.94 | TSHR (1.00) | — | |
| Tetradecane SCHEMBL23924271 | 0.94 | TSHR (1.00) | — | |
| Tetradecane SCHEMBL25387874 | 0.94 | TSHR (1.00) | — | |
| SCHEMBL23854647 | 0.94 | TSHR (1.00) | — | |
| Heptane SCHEMBL10948326 | 0.94 | TSHR (1.00) | — | |
| Hexadecane SCHEMBL23499901 | 0.94 | TSHR (1.00) | — |
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-109867751-A | The preparation method of the 1,2- polybutadiene rubber of the network of key containing multiple ion | 青岛科技大学 | 2019-06-11 | — | — | CN | disclosed |
| US-6303692-B1 | PROVIDING MIXTURE OF RUBBER CEMENT AND 1,3-BUTADIENE; POLYMERIZING INTO SYNDIOTACTIC 1,2-POLYBUTADIENE BY USING CATALYST FORMULATION COMPRISING MOLYBDENUM COMPOUND, HYDROGEN PHOSPHITE COMPOUND AND ORGANOALUMINUM COMPOUND | BRIDGESTONE CORPORATION (JP) | 2001-10-16 | — | — | US | disclosed |