⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL4058851 | 0.86 | KMT2A (0.33) | — | |
| Iodide SCHEMBL1609671 | 0.84 | KMT2A (0.32) | — | |
| SCHEMBL12473823 | 0.73 | KMT2A (0.32) | — | |
| SCHEMBL27967951 | 0.70 | KMT2A (0.30) | — | |
| SCHEMBL15075735 | 0.62 | L3MBTL1 (0.37) | — | |
| SCHEMBL12713879 | 0.61 | SMN1; SMN2 (0.42) | — | |
| SCHEMBL539004 | 0.60 | KMT2A (0.54) | — | |
| SCHEMBL15214970 | 0.59 | KMT2A (0.31) | — | |
| SCHEMBL3192497 | 0.57 | KDM4E (0.30) | — | |
| SCHEMBL1008469 | 0.56 | ADORA2A (0.31) | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-115850279-A | Theophylline derived autoignition ionic salt and preparation method thereof | 哈尔滨工业大学（深圳） | 2023-03-28 | — | — | CN | disclosed |