⚠ 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 | |
|---|---|---|---|---|
| Isopropyl Alcohol SCHEMBL563810 | 0.95 | — | — | |
| Isopropyl Alcohol SCHEMBL18204506 | 0.95 | ALDH1A1 (0.60) | — | |
| Isopropyl Alcohol SCHEMBL1281456 | 0.95 | ALDH1A1 (0.60) | — | |
| Isopropyl Alcohol SCHEMBL10943530 | 0.91 | — | — | |
| Isopropylamine SCHEMBL21326983 | 0.89 | ALDH1A1 (0.43) | — | |
| Isopropyl Alcohol SCHEMBL1109645 | 0.80 | ALDH1A1 (0.86) | — | |
| Isopropyl Alcohol SCHEMBL9020541 | 0.80 | ALDH1A1 (0.86) | — | |
| Carbon Dioxide SCHEMBL17002989 | 0.80 | TSHR (0.43) | — | |
| Isopropyl Alcohol SCHEMBL7343225 | 0.80 | ALDH1A1 (0.86) | — | |
| Isopropyl Alcohol SCHEMBL3412106 | 0.80 | ALDH1A1 (0.86) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2970331-B1 | SPIRO AZETIDINE ISOXAZOLE DERIVATIVES AND THEIR USE AS SSTR5 ANTAGONISTS | TAKEDA PHARMACEUTICALS CO (JP) | 2017-05-17 | — | — | EP | disclosed |
| US-9605000-B2 | Spiro azetidine isoxazole derivatives and their use as SSTR antagonists | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2017-03-28 | — | — | US | disclosed |
| US-20160060273-A1 | HETEROCYCLIC COMPOUND | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2016-03-03 | — | — | US | disclosed |