⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL5793742 | 0.78 | — | — | |
| SCHEMBL11030128 | 0.78 | — | — | |
| SCHEMBL8994426 | 0.77 | — | — | |
| SCHEMBL30327384 | 0.76 | RAB9A (0.31) | — | |
| SCHEMBL29519332 | 0.75 | — | — | |
| SCHEMBL3351382 | 0.75 | NFKB1 (0.30) | — | |
| SCHEMBL11211636 | 0.74 | — | — | |
| SCHEMBL7919234 | 0.74 | — | — | |
| SCHEMBL2777191 | 0.72 | NFKB1 (0.41) | — | |
| SCHEMBL2467573 | 0.70 | — | — |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8030522-B2 | Process for the production of toluene diisocyanate | BAYER MATERIALSCIENCE LLC (US) | 2011-10-04 | — | — | US | disclosed |
| EP-1864969-B1 | Process for the production of the toluene diisocyanate | BAYER MATERIALSCIENCE AG (DE) | 2011-08-17 | — | — | EP | disclosed |
| US-20070287857-A1 | Process for the production of toluene diisocyanate | COVESTRO DEUTSCHLAND AG (DE) | 2007-12-13 | — | — | US | disclosed |
| EP-1864969-A1 | Process for the production of the toluene diisocyanate | Bayer MaterialScience AG (DE) | 2007-12-12 | — | — | EP | disclosed |