⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL1078659 | 1.00 | — | — | |
| SCHEMBL13243784 | 1.00 | — | — | |
| Hydrochloric Acid SCHEMBL30625294 | 0.96 | ALDH1A1 (0.37) | — | |
| SCHEMBL2778940 | 0.90 | ALDH1A1 (0.33) | — | |
| SCHEMBL7058929 | 0.83 | — | — | |
| SCHEMBL12258197 | 0.74 | NOS3 (0.31) | — | |
| SCHEMBL341533 | 0.69 | ALDH1A1 (0.67) | — | |
| SCHEMBL26115 | 0.69 | — | — | |
| SCHEMBL10729414 | 0.67 | PTGS2 (0.37) | — | |
| SCHEMBL23202757 | 0.65 | ALDH1A1 (0.61) | — |
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-20100190261-A1 | PROTEIN ANALYSIS METHOD USING ISOTOPE COMPOUND AS LABEL | NATIONAL UNIVERSITY CORPORATION UNIVERSITY OF FUKUI (JP) | 2010-07-29 | — | — | US | disclosed |