⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL22650943 | 0.73 | TRPA1 (0.32) | — | |
| SCHEMBL21263714 | 0.59 | — | — | |
| SCHEMBL21516148 | 0.59 | — | — | |
| SCHEMBL10381398 | 0.57 | TSHR (0.43) | — | |
| SCHEMBL20354875 | 0.55 | — | — | |
| SCHEMBL21227585 | 0.55 | TDP1 (0.36) | — | |
| SCHEMBL21141572 | 0.55 | — | — | |
| SCHEMBL22650357 | 0.54 | TRPA1 (0.30) | — | |
| SCHEMBL14316551 | 0.53 | — | — | |
| SCHEMBL9918187 | 0.53 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2020081257-A1 | MODULATORS OF ALPHA-1 ANTITRYPSIN | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2020-04-23 | — | — | WO | disclosed |