⚠ 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 | |
|---|---|---|---|---|
| Phenyl Vinyl Sulfide SCHEMBL1331428 | 1.00 | — | — | |
| Phenyl Vinyl Sulfide SCHEMBL1330739 | 1.00 | — | — | |
| Phenyl Vinyl Sulfide SCHEMBL230858 | 1.00 | — | — | |
| SCHEMBL5850325 | 0.84 | ALDH1A1 (0.32) | — | |
| SCHEMBL30420629 | 0.80 | TP53 (0.31) | — | |
| SCHEMBL299231 | 0.78 | MAPT (0.41) | — | |
| Phenyl Vinyl Sulfide SCHEMBL3844918 | 0.77 | SIRT2 (0.40) | — | |
| SCHEMBL5848531 | 0.77 | — | — | |
| SCHEMBL1195844 | 0.77 | NR1H2 (0.41) | — | |
| SCHEMBL9517373 | 0.75 | ALDH1A1 (0.54) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-9673030-B2 | Computer readable storage mediums, methods and systems for normalizing chemical profiles in biological or medical samples detected by mass spectrometry | EMORY UNIVERSITY (US) | 2017-06-06 | — | — | US | disclosed |
| US-20110282587-A1 | COMPUTER READABLE STORAGE MEDIUMS, METHODS AND SYSTEMS FOR NORMALIZING CHEMICAL PROFILES IN BIOLOGICAL OR MEDICAL SAMPLES DETECTED BY MASS SPECTROMETRY | EMORY UNIVERSITY (US) | 2011-11-17 | — | — | US | disclosed |