⚠ 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 | |
|---|---|---|---|---|
| Butane SCHEMBL27930004 | 0.93 | TSHR (0.40) | — | |
| Butane SCHEMBL9775392 | 0.93 | — | — | |
| Butane SCHEMBL3866156 | 0.93 | — | — | |
| Butane SCHEMBL388909 | 0.93 | — | — | |
| Butane SCHEMBL9811030 | 0.93 | — | — | |
| Butane SCHEMBL4463209 | 0.93 | TSHR (0.40) | — | |
| Butane SCHEMBL9292387 | 0.91 | TSHR (0.50) | — | |
| Butane SCHEMBL2470336 | 0.91 | TSHR (0.50) | — | |
| Butane SCHEMBL8628663 | 0.91 | TSHR (0.50) | — | |
| Butane SCHEMBL3593 | 0.91 | — | — |
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-7129312-B1 | Adhesion promoters for monomer-free reactive polyurethanes | HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (HENKEL KGAA) (DE) | 2006-10-31 | — | — | US | disclosed |