⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL6858301 | 0.78 | CA1 (0.34) | — | |
| SCHEMBL6863813 | 0.75 | CA1 (0.32) | — | |
| SCHEMBL4434490 | 0.71 | CTSL (0.36) | — | |
| SCHEMBL29952440 | 0.71 | CTSL (0.36) | — | |
| SCHEMBL2690019 | 0.71 | HIF1A (0.33) | — | |
| SCHEMBL151989 | 0.69 | — | — | |
| SCHEMBL1459660 | 0.67 | ERN1 (0.40) | — | |
| SCHEMBL1428232 | 0.67 | ERN1 (0.40) | — | |
| SCHEMBL26112616 | 0.67 | HIF1A (0.43) | — | |
| Propionaldehyde SCHEMBL28181704 | 0.67 | ALDH1A1 (0.64) | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-114956933-A | Marker containing isotope oxygen atom and preparation method and application thereof | 清华大学 | 2022-08-30 | — | — | CN | disclosed |
| US-6797842-B2 | BY ASYMMETRICALLY REDUCING AN OPTICALLY ACTIVE IMINE, USING A HYDRIDE REDUCING AGENT TO CONVERT TO AN OPTICALLY ACTIVE SECONDARY AMINE, WHICH THEN UNDERGOES HYDROGENOLYSIS; HIGH OPTICAL PURITY, SIMPLE, EFFICIENT | CENTRAL GLASS COMPANY, LIMITED (JP) | 2004-09-28 | — | — | US | disclosed |
| US-20020103400-A1 | Process for producing optically active 1-(fluoro- or trifluoromethyl-substituted phenyl) ethylamine and process for purifying same | CENTRAL GLASS COMPANY, LIMITED (JP) | 2002-08-01 | — | — | US | disclosed |
| US-4267359-A | Novel carboxylic acid esters | ZOECON CORPORATION (US) | 1981-05-12 | — | — | US | disclosed |
| US-4204071-A | 4-Aryl-3-butenoic acids and lower alkyl esters | ZOECON CORPORATION (US) | 1980-05-20 | — | — | US | disclosed |