⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL5411072 | 1.00 | — | — | |
| SCHEMBL8966422 | 0.98 | — | — | |
| SCHEMBL9284091 | 0.95 | — | — | |
| SCHEMBL584645 | 0.90 | — | — | |
| SCHEMBL10613754 | 0.89 | — | — | |
| SCHEMBL7650373 | 0.89 | — | — | |
| SCHEMBL11806803 | 0.88 | — | — | |
| SCHEMBL1964107 | 0.85 | — | — | |
| SCHEMBL11806806 | 0.83 | — | — | |
| SCHEMBL11806811 | 0.79 | ALDH1A1 (0.38) | — |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5554787-A | CHEMICAL INTERMEDIATES FOR POLYURETHANES | BASF AKTIENGESELLSCHAFT (DE) | 1996-09-10 | — | — | US | disclosed |
| EP-0449110-A2 | 2,2-Dialkylpentane-1,5-diisocyanates, -diurethanes, and -dicarbamic acid chlorides, process for their preparation and their use | BASF Aktiengesellschaft (DE) | 1991-10-02 | — | — | EP | disclosed |