⚠ 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 | |
|---|---|---|---|---|
| Ethylbenzene SCHEMBL2308215 | 1.00 | TP53 (1.00) | — | |
| Ethylbenzene SCHEMBL7458207 | 1.00 | TP53 (1.00) | — | |
| Ethylbenzene SCHEMBL29 | 1.00 | — | — | |
| Ethylbenzene SCHEMBL1331299 | 1.00 | — | — | |
| Ethylbenzene SCHEMBL1330604 | 1.00 | — | — | |
| Ethylbenzene SCHEMBL27454352 | 1.00 | TP53 (1.00) | — | |
| Ethylbenzene SCHEMBL27395806 | 1.00 | TP53 (1.00) | — | |
| Ethylbenzene SCHEMBL3987542 | 1.00 | TP53 (1.00) | — | |
| Ethylbenzene SCHEMBL11223212 | 1.00 | TP53 (1.00) | — | |
| Ethylbenzene SCHEMBL25404382 | 0.97 | TP53 (0.93) | — |
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 |