⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL186056 | 1.00 | — | — | |
| SCHEMBL1332066 | 1.00 | — | — | |
| Benzene SCHEMBL27899474 | 0.88 | LMNA (0.53) | — | |
| SCHEMBL27263585 | 0.79 | PDPK1 (0.50) | — | |
| SCHEMBL10045830 | 0.76 | — | — | |
| SCHEMBL8642864 | 0.76 | LMNA (0.40) | — | |
| SCHEMBL20516466 | 0.76 | — | — | |
| Chloroform SCHEMBL11346713 | 0.74 | — | — | |
| SCHEMBL11517378 | 0.73 | LMNA (0.39) | — | |
| SCHEMBL25241362 | 0.73 | — | — |
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 |