⚠ 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 | |
|---|---|---|---|---|
| Isobutanol SCHEMBL60555 | 0.95 | — | — | |
| Isobutanol SCHEMBL27712265 | 0.95 | TSHR (0.90) | — | |
| Isobutanol SCHEMBL30065529 | 0.95 | TSHR (0.90) | — | |
| Isobutanol SCHEMBL30065581 | 0.95 | TSHR (0.90) | — | |
| Isobutanol SCHEMBL2277484 | 0.95 | — | — | |
| Isobutanol SCHEMBL23887407 | 0.95 | — | — | |
| Isobutanol SCHEMBL28999936 | 0.95 | TSHR (0.90) | — | |
| Isobutanol SCHEMBL8057963 | 0.91 | — | — | |
| Isobutanol SCHEMBL18695451 | 0.91 | — | — | |
| Isobutanol SCHEMBL175952 | 0.91 | 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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5523495-A | REACTING KETONE OR ALDEHYDE WITH A DIHALOPROPENE IN PRESENCE OF ZINC POWDER, WATER AND ACID YIELDS A HALOALLYLCARBINOL WHICH CAN BE DEHALOGENATED WITH A BASE, NONEXPLOSIVE | SUMITOMO CHEMICAL COMPANY LIMITED (JP) | 1996-06-04 | — | — | US | disclosed |