⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL51546 | 1.00 | — | — | |
| SCHEMBL29566889 | 1.00 | — | — | |
| Hydrochloric Acid SCHEMBL28758837 | 0.98 | ENPP2 (0.52) | — | |
| SCHEMBL7397116 | 0.98 | ENPP2 (0.52) | — | |
| SCHEMBL27941360 | 0.91 | CA12 (0.50) | — | |
| Butane SCHEMBL27795956 | 0.89 | ENPP2 (0.46) | — | |
| SCHEMBL28140796 | 0.88 | ENPP2 (0.48) | — | |
| SCHEMBL1029016 | 0.87 | HSD17B1 (0.58) | — | |
| SCHEMBL30165928 | 0.87 | HSD17B1 (0.58) | — | |
| Benzonitrile SCHEMBL28338020 | 0.86 | TSHR (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 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 |