⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL28808907 | 0.83 | CA1 (0.32) | — | |
| SCHEMBL28808902 | 0.81 | HIF1A (0.35) | — | |
| SCHEMBL20921637 | 0.80 | KDM4E (0.32) | — | |
| SCHEMBL19917413 | 0.80 | ORAI1 (0.31) | — | |
| SCHEMBL18619611 | 0.79 | CCR1 (0.35) | — | |
| SCHEMBL28808899 | 0.79 | PREP (0.35) | — | |
| SCHEMBL28808159 | 0.77 | VEGFA (0.30) | — | |
| SCHEMBL737905 | 0.74 | ULK1 (0.39) | — | |
| SCHEMBL738501 | 0.71 | PTGES (0.36) | — | |
| SCHEMBL1863968 | 0.71 | SMN1; SMN2 (0.52) | — |
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-114853748-A | Trifluoromethyl-containing isoxazoline derivative, and preparation method and application thereof | 武汉工程大学 | 2022-08-05 | — | — | CN | disclosed |