⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9406107 | 0.68 | CHRM2 (0.30) | — | |
| SCHEMBL7146648 | 0.67 | — | — | |
| SCHEMBL18909349 | 0.64 | — | — | |
| SCHEMBL17624508 | 0.64 | — | — | |
| SCHEMBL2631791 | 0.61 | — | — | |
| SCHEMBL31512115 | 0.61 | — | — | |
| SCHEMBL12462300 | 0.59 | — | — | |
| SCHEMBL2631782 | 0.58 | — | — | |
| SCHEMBL187880 | 0.58 | — | — | |
| SCHEMBL19225221 | 0.58 | ALDH1A1 (0.39) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-0913388-B1 | Hydrogenation of nitriles to produce amines | AIR PROD & CHEM (US) | 2003-10-01 | — | — | EP | disclosed |
| EP-0913388-A1 | Hydrogenation of nitriles to produce amines | AIR PRODUCTS AND CHEMICALS, INC. (US) | 1999-05-06 | — | — | EP | disclosed |