⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL4652593 | 0.72 | — | — | |
| SCHEMBL14721530 | 0.72 | — | — | |
| SCHEMBL9376 | 0.72 | — | — | |
| Chloroform SCHEMBL25366 | 0.72 | — | — | |
| SCHEMBL3881 | 0.72 | — | — | |
| Water SCHEMBL8715252 | 0.67 | — | — | |
| SCHEMBL8143374 | 0.67 | — | — | |
| SCHEMBL11761390 | 0.67 | — | — | |
| SCHEMBL4029818 | 0.67 | — | — | |
| Bromide SCHEMBL196825 | 0.67 | — | — |
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-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 |
| US-3940402-A | POLYMERIZATION CATALYSTS | E. I. DUPONT DE NEMOURS AND COMPANY (US) | 1976-02-24 | — | — | US | disclosed |