⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL9983564 | 0.75 | — | — | |
| SCHEMBL3915107 | 0.75 | — | — | |
| Hydrochloric Acid SCHEMBL3662296 | 0.73 | — | — | |
| SCHEMBL5479998 | 0.70 | HDAC3 (0.31) | — | |
| SCHEMBL10772455 | 0.70 | — | — | |
| SCHEMBL11786643 | 0.66 | — | — | |
| SCHEMBL7114531 | 0.65 | — | — | |
| SCHEMBL29980533 | 0.65 | — | — | |
| SCHEMBL8819831 | 0.63 | GABRA5 (0.31) | — | |
| SCHEMBL23829540 | 0.60 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20120040383-A1 | Methods and Kits Relating To Metabolite Biomarkers For Colorectal Cancer | THE UNIVERSITY OF NORTH CAROLINA AT GREENSBORO | 2012-02-16 | — | — | US | disclosed |