⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL407168 | 0.78 | SMN1; SMN2 (0.31) | — | |
| SCHEMBL1102338 | 0.78 | SMN1; SMN2 (0.31) | — | |
| SCHEMBL24454854 | 0.78 | — | — | |
| Dimethylamine SCHEMBL8371583 | 0.76 | KDM4E (0.30) | — | |
| SCHEMBL4450796 | 0.75 | TSHR (0.30) | — | |
| SCHEMBL27631046 | 0.75 | — | — | |
| SCHEMBL12706410 | 0.72 | CHRNA7 (0.37) | — | |
| SCHEMBL2032049 | 0.71 | — | — | |
| SCHEMBL5493927 | 0.67 | MAPT (0.30) | — | |
| SCHEMBL575183 | 0.65 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20180118912-A1 | CARBON AEROGELS VIA POLYHEXAHYDROTRIAZINE REACTIONS | INTERNATIONAL BUSINESS MACHINES CORPORATION | 2018-05-03 | — | — | US | disclosed |