⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL49114 | 0.84 | — | — | |
| SCHEMBL16192662 | 0.82 | — | — | |
| SCHEMBL572633 | 0.82 | — | — | |
| Carbon Monoxide SCHEMBL6702198 | 0.80 | — | — | |
| SCHEMBL677942 | 0.79 | — | — | |
| Silicate SCHEMBL6252822 | 0.73 | — | — | |
| Silicate SCHEMBL727014 | 0.73 | — | — | |
| Silicate SCHEMBL728222 | 0.72 | — | — | |
| SCHEMBL12573974 | 0.67 | — | — | |
| SCHEMBL9244334 | 0.63 | — | — |
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-3030420-A2 | SYSTEMS AND METHODS FOR COLLECTION AND SAMPLING OF CHEMICAL SPECIES | TIAX LLC (US) | 2016-06-15 | — | — | EP | disclosed |
| WO-2015021363-A2 | SYSTEMS AND METHODS FOR COLLECTION AND SAMPLING OF CHEMICAL SPECIES | TIAX LLC (US) | 2015-02-12 | — | — | WO | disclosed |