⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL222199 | 0.80 | — | — | |
| SCHEMBL2348739 | 0.75 | — | — | |
| SCHEMBL29363347 | 0.75 | — | — | |
| SCHEMBL1145560 | 0.72 | — | — | |
| SCHEMBL1402623 | 0.72 | — | — | |
| SCHEMBL22171516 | 0.72 | ALDH1A1 (0.41) | — | |
| SCHEMBL118880 | 0.71 | — | — | |
| Fluoride SCHEMBL1334542 | 0.70 | TSHR (0.46) | — | |
| Fluoride SCHEMBL1336959 | 0.70 | ALDH1A1 (0.32) | — | |
| Fluoride SCHEMBL943906 | 0.69 | TSHR (0.53) | — |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4260540-A | SPIN DYEING POLYACRYLONITRILE | BAYER AKTIENGESELLSCHAFT (DE) | 1981-04-07 | — | — | US | claimed |
| US-4728646-A | ANTITHROMBOTICS | DR. KARL THOMAE GMBH (DE) | 1988-03-01 | — | — | US | disclosed |
| US-4690923-A | ANTITHROMBOTICS | KARL THOMAE GMBH (DE) | 1987-09-01 | — | — | US | disclosed |
| US-4518596-A | Antithrombotic use of 2-(perhydro-1,4-diazino)-pyrimido (5,4,D)-pyrimidines | DR. KARL THOMAE GMBH (DE) | 1985-05-21 | — | — | US | disclosed |
| EP-0023559-B1 | 2-(PERHYDRO-1,4-DIAZINO)-PYRIMIDO(5,4-D)PYRIMIDINES, THEIR PREPARATION AND MEDICAMENTS CONTAINING THEM | Dr. Karl Thomae GmbH (DE) | 1984-09-19 | — | — | EP | disclosed |
| EP-0023559-A1 | 2-(Perhydro-1,4-diazino)-pyrimido(5,4-d)pyrimidines, their preparation and medicaments containing them | Dr. Karl Thomae GmbH (DE) | 1981-02-11 | — | — | EP | disclosed |