⚠ 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 | |
|---|---|---|---|---|
| Isopropylamine SCHEMBL21326983 | 0.93 | ALDH1A1 (0.43) | — | |
| Isopropylamine SCHEMBL1193775 | 0.91 | — | — | |
| Isopropylamine SCHEMBL3988067 | 0.82 | — | — | |
| Isopropyl Alcohol SCHEMBL17535359 | 0.78 | — | — | |
| Carbon Dioxide SCHEMBL16013760 | 0.76 | TSHR (0.43) | — | |
| Carbon Dioxide SCHEMBL28470473 | 0.76 | — | — | |
| Carbon Dioxide SCHEMBL17002989 | 0.76 | TSHR (0.43) | — | |
| Carbon Dioxide SCHEMBL18204551 | 0.76 | TSHR (0.43) | — | |
| Carbon Dioxide SCHEMBL149131 | 0.76 | — | — | |
| Carbon Dioxide SCHEMBL18204556 | 0.76 | TSHR (0.43) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-8318746-B2 | Nitrogen-containing five-membered heterocyclic compound | TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) | 2012-11-27 | — | — | US | disclosed |
| US-20100130446-A1 | NITROGEN-CONTAINING FIVE-MEMBERED HETEROCYCLIC COMPOUND | TAKEDA PHARMACEUTICAS COMPANY LIMITED (JP) | 2010-05-27 | — | — | US | disclosed |
| EP-2149550-A1 | NITROGEN-CONTAINING FIVE-MEMBERED HETEROCYCLIC COMPOUND | Takeda Pharmaceutical Company Limited (JP) | 2010-02-03 | — | — | EP | disclosed |