⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1958756 | 1.00 | ALDH1A1 (1.00) | — | |
| SCHEMBL3673 | 1.00 | — | — | |
| SCHEMBL11558549 | 0.96 | — | — | |
| Charcoal, Activated SCHEMBL1901032 | 0.96 | — | — | |
| SCHEMBL11774778 | 0.96 | — | — | |
| Bromide SCHEMBL10459370 | 0.96 | — | — | |
| Methane SCHEMBL1901030 | 0.96 | — | — | |
| SCHEMBL544742 | 0.96 | — | — | |
| Water SCHEMBL22362219 | 0.96 | — | — | |
| Hydrochloric Acid SCHEMBL2672104 | 0.96 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| 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 |