⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL968544 | 1.00 | ACE (0.35) | — | |
| Mercaptopropionic Acid SCHEMBL7063475 | 0.91 | ACE (0.44) | — | |
| SCHEMBL27937955 | 0.84 | — | — | |
| SCHEMBL11759205 | 0.82 | ACE (0.38) | — | |
| SCHEMBL1815437 | 0.82 | ADRA2A (0.43) | — | |
| SCHEMBL3515575 | 0.80 | — | — | |
| SCHEMBL98980 | 0.80 | DGKA (0.46) | — | |
| Ethylene Glycol SCHEMBL2593485 | 0.79 | DGKA (0.41) | — | |
| SCHEMBL30250320 | 0.79 | MGLL (0.41) | — | |
| SCHEMBL718982 | 0.79 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-106573881-B | Method for producing xylylene diisocyanates in the gas phase | 科思创德国股份有限公司 | 2019-07-16 | — | — | CN | disclosed |
| CN-106573881-A | Method for producing xylylene diisocyanates in the gas phase | 科思创德国股份有限公司 | 2017-04-19 | — | — | CN | disclosed |