⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL22820179 | 0.63 | NPC1 (0.38) | — | |
| SCHEMBL22820144 | 0.60 | — | — | |
| SCHEMBL25705561 | 0.60 | NPC1 (0.31) | — | |
| SCHEMBL22820323 | 0.58 | NPC1 (0.34) | — | |
| SCHEMBL22820301 | 0.57 | NPC1 (0.40) | — | |
| SCHEMBL28559370 | 0.56 | NPC1 (0.49) | — | |
| SCHEMBL25901917 | 0.56 | MAOB (0.47) | — | |
| SCHEMBL7581821 | 0.55 | ALDH1A1 (0.42) | — | |
| SCHEMBL21911238 | 0.55 | ALDH1A1 (0.38) | — | |
| SCHEMBL14199089 | 0.55 | 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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20200401046-A1 | AN ETHYNYL DERIVED COMPOSITE, A COMPOSITION COMPRISING THEREOF, A METHOD FOR MANUFACTURING A COATING BY IT, AND A METHOD FOR MANUFACTURING A DEVICE COMPRISING THE COATING | MERCK PATENT GMBH (DE) | 2020-12-24 | — | — | US | disclosed |