⚠ 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 | |
|---|---|---|---|---|
| Nitrobenzene SCHEMBL1330825 | 1.00 | — | — | |
| Nitrobenzene SCHEMBL9669095 | 1.00 | — | — | |
| Nitrobenzene SCHEMBL2255264 | 1.00 | ALDH1A1 (1.00) | — | |
| Nitrobenzene SCHEMBL20411 | 1.00 | — | — | |
| Nitrobenzene SCHEMBL2358164 | 1.00 | ALDH1A1 (1.00) | — | |
| Nitrobenzene SCHEMBL15525745 | 1.00 | ALDH1A1 (1.00) | — | |
| Nitrobenzene SCHEMBL25293390 | 0.97 | ALDH1A1 (0.94) | — | |
| Nitrobenzene SCHEMBL3888859 | 0.97 | ALDH1A1 (0.94) | — | |
| Nitrobenzene SCHEMBL10466523 | 0.97 | ALDH1A1 (0.94) | — | |
| Nitrobenzene SCHEMBL2744753 | 0.97 | ALDH1A1 (0.94) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-4223856-A2 | FUEL MARKERS | Authentix, Inc. (US) | 2023-08-09 | — | — | EP | 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 |