⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9013790 | 0.86 | — | — | |
| SCHEMBL1330593 | 0.85 | — | — | |
| Methacrylic Acid SCHEMBL18911579 | 0.78 | ALDH1A1 (0.33) | — | |
| SCHEMBL1332425 | 0.72 | — | — | |
| SCHEMBL9614635 | 0.70 | — | — | |
| SCHEMBL12636034 | 0.66 | ALDH1A1 (0.30) | — | |
| Methacrylic Acid SCHEMBL23829944 | 0.65 | — | — | |
| SCHEMBL1849 | 0.65 | — | — | |
| SCHEMBL10636466 | 0.65 | — | — | |
| Acetic Acid Methyl Ester SCHEMBL625640 | 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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-9782408-B2 | Modulators of cystic fibrosis transmembrane conductance regulator | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2017-10-10 | — | — | US | disclosed |
| US-20170196862-A2 | MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2017-07-13 | — | — | US | disclosed |
| US-20160095858-A1 | Modulators of Cystic Fibrosis Transmembrane Conductance Regulator | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2016-04-07 | — | — | US | disclosed |