⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL3176347 | 0.87 | TSHR (0.33) | — | |
| SCHEMBL20261806 | 0.79 | LMNA (0.35) | — | |
| SCHEMBL20543194 | 0.78 | — | — | |
| SCHEMBL20261803 | 0.77 | TP53 (0.41) | — | |
| Triclofos SCHEMBL125854 | 0.77 | FBP1 (0.38) | — | |
| Triclofos SCHEMBL122124 | 0.75 | FBP1 (0.37) | — | |
| SCHEMBL4995915 | 0.75 | KDM4E (0.31) | — | |
| SCHEMBL2005290 | 0.75 | ALDH1A1 (0.31) | — | |
| Phosphoric Acid SCHEMBL30132712 | 0.74 | ALDH1A1 (0.43) | — | |
| SCHEMBL27735699 | 0.74 | — | — |
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-5292913-A | Labeling with deuterium or tritium | MITSUI TOATSU CHEMICALS, INCORPORATED (JP) | 1994-03-08 | — | — | US | disclosed |
| US-4952717-A | Myoinositol derivatives and preparation process thereof | MITSUI TOATSU CHEMICALS, INCORPORATED (JP) | 1990-08-28 | — | — | US | disclosed |